2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile

C46H26N4 — CID 176917660

IUPAC2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc(C#N)cc3)c(-c3ccccc3)c(-c3ccccc3C#N)c(-c3cccc(C#N)c3)c2-c2ccccc2)cc1
InChIInChI=1S/C46H26N4/c47-27-31-18-22-36(23-19-31)42-41(34-11-3-1-4-12-34)45(38-16-9-10-33(26-38)29-49)46(40-17-8-7-15-39(40)30-50)44(35-13-5-2-6-14-35)43(42)37-24-20-32(28-48)21-25-37/h1-26H
InChIKeyZWDQLUVIENMPOO-UHFFFAOYSA-N
MW634.74 g/mol
LogP11.18
Rot. Bonds6

About 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile

2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile (PubChem CID 176917660) has the molecular formula C46H26N4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile
PubChem CID176917660
Molecular FormulaC46H26N4
Molecular Weight634.74 g/mol
Exact Mass634.22
IUPAC Name2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc(C#N)cc3)c(-c3ccccc3)c(-c3ccccc3C#N)c(-c3cccc(C#N)c3)c2-c2ccccc2)cc1
InChIInChI=1S/C46H26N4/c47-27-31-18-22-36(23-19-31)42-41(34-11-3-1-4-12-34)45(38-16-9-10-33(26-38)29-49)46(40-17-8-7-15-39(40)30-50)44(35-13-5-2-6-14-35)43(42)37-24-20-32(28-48)21-25-37/h1-26H
InChIKeyZWDQLUVIENMPOO-UHFFFAOYSA-N
XLogP11.18
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7,9,10-triphenylfluoranthen-8-yl)benzonitrile
CID 166868424
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile;3-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile;4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 159152181
3-[2-(4-cyanophenyl)-4-(3,4-difluorophenyl)-3-fluoro-5-(2-fluorophenyl)-6-phenylphenyl]benzonitrile
CID 141429006
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 169297169
2-(2-phenylphenyl)benzene-1,4-dicarbonitrile
CID 126496747
4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170214643
2-(3-cyanophenyl)-3-(4-cyanophenyl)-4-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 91216518
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
CID 86200455
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
9-[3-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile;9-[3-(2-cyanophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3,6-dicarbonitrile;9-[3-(3-cyanophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 159419725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile?
The IUPAC name of 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile (CID 176917660) is 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile.
What is the SMILES notation for 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile?
The canonical SMILES for 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile is N#Cc1ccc(-c2c(-c3ccc(C#N)cc3)c(-c3ccccc3)c(-c3ccccc3C#N)c(-c3cccc(C#N)c3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile?
The InChIKey is ZWDQLUVIENMPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4/c47-27-31-18-22-36(23-19-31)42-41(34-11-3-1-4-12-34)45(38-16-9-10-33(26-38)29-49)46(40-17-8-7-15-39(40)30-50)44(35-13-5-2-6-14-35)43(42)37-24-20-32(28-48)21-25-37/h1-26H.
What are the key properties of 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile?
2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile has a molecular weight of 634.74 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanophenyl)-4,5-bis(4-cyanophenyl)-3,6-diphenylphenyl]benzonitrile is sourced from PubChem (CID 176917660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).