1-Butyl-2-[1,4-cyclopentadien-1-yl(diphenyl)methyl]-4-methylbenzene

ChemSpider ID: 13630850
Molecular Formula: C₂₉H₃₀
Monoisotopic mass: 378.234741 Da
Systematic name

1-Butyl-2-[1,4-cyclopentadien-1-yl(diphenyl)methyl]-4-methylbenzene
SMILES and InChIs

SMILES:

Cc1cc(c(cc1)CCCC)C(c2ccccc2)(c3ccccc3)C=4/C=C\CC=4 Copied

Std. InChI:

InChI=1S/C29H30/c1-3-4-13-24-21-20-23(2)22-28(24)29(27-18-11-12-19-27,25-14-7-5-8-15-25)26-16-9-6-10-17-26/h5-11,14-22H,3-4,12-13H2,1-2H3 Copied

Std. InChIKey:

VWOALKKGTWEKJG-UHFFFAOYSA-N Copied

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

ACD/LogP:	9.411	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	9.41	ACD/LogD (pH 7.4):	9.41
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	3137987.00	ACD/KOC (pH 7.4):	3137987.00
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	0 Å²
Index of Refraction:	1.6	Molar Refractivity:	123.437 cm³
Molar Volume:	360.742 cm³	Polarizability:	48.934 10^-24cm³
Surface Tension:	43.5589981079102 dyne/cm	Density:	1.049 g/cm³
Flash Point:	258.664 °C	Enthalpy of Vaporization:	74.24 kJ/mol
Boiling Point:	502.568 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.92
Other Enzymes	HIVPR, HIV protease	1hpx	0.83
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.80
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.73
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.68
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.12
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.07
Other Enzymes	AChE, acetylcholinesterase	1eve	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00

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1-Butyl-2-[1,4-cyclopentadien-1-yl(diphenyl)methyl]-4-methylbenzene

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Std. InChI:

Std. InChIKey:

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1-Butyl-2-[1,4-cyclopentadien-1-yl(diphenyl)methyl]-4-methylbenzene

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

Spectra

CIFs

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SimBioSys LASSO

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