4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile

C27H15N3 — CID 66870651

IUPAC4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H15N3/c28-16-19-4-10-22(11-5-19)25-2-1-3-26(23-12-6-20(17-29)7-13-23)27(25)24-14-8-21(18-30)9-15-24/h1-15H
InChIKeyJINLIWJLESDVQK-UHFFFAOYSA-N
MW381.44 g/mol
LogP6.30
Rot. Bonds3

About 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile

4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile (PubChem CID 66870651) has the molecular formula C27H15N3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
PubChem CID66870651
Molecular FormulaC27H15N3
Molecular Weight381.44 g/mol
Exact Mass381.13
IUPAC Name4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H15N3/c28-16-19-4-10-22(11-5-19)25-2-1-3-26(23-12-6-20(17-29)7-13-23)27(25)24-14-8-21(18-30)9-15-24/h1-15H
InChIKeyJINLIWJLESDVQK-UHFFFAOYSA-N
XLogP6.30
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-[4-(2,3-diphenylphenyl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297243
azulene-6-carbonitrile
CID 91533837
4-(2,6-dihydroxyphenyl)benzonitrile
CID 175279550
4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170214643
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[4-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297341
4-[3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-phenylphenyl]benzonitrile
CID 138675154
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
4-anthracen-1-ylbenzonitrile
CID 151714314
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203
4-(2-ethynylphenyl)benzonitrile
CID 176507905

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile?
The IUPAC name of 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile (CID 66870651) is 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3ccc(C#N)cc3)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile?
The InChIKey is JINLIWJLESDVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3/c28-16-19-4-10-22(11-5-19)25-2-1-3-26(23-12-6-20(17-29)7-13-23)27(25)24-14-8-21(18-30)9-15-24/h1-15H.
What are the key properties of 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile?
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile has a molecular weight of 381.44 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 66870651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).