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N,N'-{4-[(E)-Phenyldiazenyl]-1,3-phenylene}bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarboxamide)

ChemSpider ID: 12672394
Molecular Formula: C₂₆H₁₀F₂₂N₄O₂
Average mass: 828.348083 Da
Monoisotopic mass: 828.045227 Da
Systematic name

N,N'-{4-[(E)-Phenyldiazenyl]-1,3-phenylene}bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarboxamide)
SMILES and InChIs

SMILES:

FC4(F)C(F)(F)C(F)(C(=O)Nc3cc(NC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)ccc3/N=N/c2ccccc2)C(F)(F)C(F)(F)C4(F)F Copied

Std. InChI:

InChI=1S/C26H10F22N4O2/c27-15(17(29,30)21(37,38)25(45,46)22(39,40)18(15,31)32)13(53)49-10-6-7-11(52-51-9-4-2-1-3-5-9)12(8-10)50-14(54)16(28)19(33,34)23(41,42)26(47,48)24(43,44)20(16,35)36/h1-8H,(H,49,53)(H,50,54)/b52-51+ Copied

Std. InChIKey:

XPTHOPARKYGZDB-WYYOLBRMSA-N Copied
Cite this record
CSID:12672394, http://www.chemspider.com/Chemical-Structure.12672394.html (accessed 17:14, May 23, 2012) Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	10.703	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	10.70	ACD/LogD (pH 7.4):	10.70
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	10000000.00
#H bond acceptors:	6	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	82.92 Å²
Index of Refraction:	1.456	Molar Refractivity:	129.646 cm³
Molar Volume:	476.928 cm³	Polarizability:	51.396 10^-24cm³
Surface Tension:	29.5419998168945 dyne/cm	Density:	1.737 g/cm³
Flash Point:	319.824 °C	Enthalpy of Vaporization:	89.985 kJ/mol
Boiling Point:	605.217 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Drugs or Compounds in Development	Imaging Agents
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.93
Kinases	EGFr, epidermal growth factor receptor	1m17	0.84
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.10
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.07
Serine Proteases	FXa, factor Xa	1f0r	0.05
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.05
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Kinases	TK, thymidine kinase	1kim	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Serine Proteases	Thrombin	1ba8	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00

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N,N'-{4-[(E)-Phenyldiazenyl]-1,3-phenylene}bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarboxamide)

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Std. InChI:

Std. InChIKey:

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SimBioSys LASSO

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N,N'-{4-[(E)-Phenyldiazenyl]-1,3-phenylene}bis(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarboxamide)

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Std. InChI:

Std. InChIKey:

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