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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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).