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- Non-standard isotope

3-({4-[(4-{5-[4-({2,5-Bis(hexyloxy)-4-[(3-²H)phenylethynyl]phenyl}ethynyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)ethynyl]-2,5-bis(hexyloxy)phenyl}ethynyl)benzonitrile

ChemSpider ID: 21430371
Molecular Formula: C₇₁H₇₂DN₃O₅
Average mass: 1049.362549 Da
Monoisotopic mass: 1048.561279 Da
Systematic name

3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(3-deuteriophenyl)ethynyl]-2,5-dihexoxy-phenyl]ethynyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxy-phenyl]ethynyl]benzonitrile
SMILES and InChIs

SMILES:

[2H]c1cccc(c1)C#Cc2cc(c(cc2OCCCCCC)C#Cc3ccc(cc3)c4nnc(o4)c5ccc(cc5)C#Cc6cc(c(cc6OCCCCCC)C#Cc7cccc(c7)C#N)OCCCCCC)OCCCCCC Copied

Std. InChI:

InChI=1S/C71H73N3O5/c1-5-9-13-20-45-75-66-51-63(67(76-46-21-14-10-6-2)50-62(66)41-33-55-25-18-17-19-26-55)42-34-56-29-37-60(38-30-56)70-73-74-71(79-70)61-39-31-57(32-40-61)35-43-64-52-69(78-48-23-16-12-8-4)65(53-68(64)77-47-22-15-11-7-3)44-36-58-27-24-28-59(49-58)54-72/h17-19,24-32,37-40,49-53H,5-16,20-23,45-48H2,1-4H3/i18D Copied

Std. InChIKey:

XXEAUQSJFMAPOO-VAAKKRCDSA-N Copied
Cite this record
CSID:21430371, http://www.chemspider.com/Chemical-Structure.21430371.html (accessed 09:23, May 24, 2013) Copied

Names and Identifiers

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

3-({4-[(4-{5-[4-({2,5-Bis(hexyloxy)-4-[(3-²H)phenylethynyl]phenyl}ethynyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)ethynyl]-2,5-bis(hexyloxy)phenyl}ethynyl)benzonitrile

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

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

ACD/LogP:	24.221	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	24.22	ACD/LogD (pH 7.4):	24.22
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:	8	#H bond donors:	0
#Freely Rotating Bonds:	30	Polar Surface Area:	99.63 Å²
Index of Refraction:	1.629	Molar Refractivity:	314.818 cm³
Molar Volume:	885.929 cm³	Polarizability:	124.803 10^-24cm³
Surface Tension:	63.148998260498 dyne/cm	Density:	1.184 g/cm³
Flash Point:	601.253 °C	Enthalpy of Vaporization:	157.286 kJ/mol
Boiling Point:	1070.559 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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3-({4-[(4-{5-[4-({2,5-Bis(hexyloxy)-4-[(3-2H)phenylethynyl]phenyl}ethynyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)ethynyl]-2,5-bis(hexyloxy)phenyl}ethynyl)benzonitrile

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3-({4-[(4-{5-[4-({2,5-Bis(hexyloxy)-4-[(3-²H)phenylethynyl]phenyl}ethynyl)phenyl]-1,3,4-oxadiazol-2-yl}phenyl)ethynyl]-2,5-bis(hexyloxy)phenyl}ethynyl)benzonitrile