3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile

C50H37N — CID 166794550

IUPAC3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile
SMILESCC1C=CC(c2ccc(-c3ccccc3)cc2)=CC1c1cc(C#N)cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)c1
InChIInChI=1S/C50H37N/c1-35-15-16-47(43-23-19-40(20-24-43)38-11-6-3-7-12-38)33-50(35)49-30-36(34-51)29-48(32-49)44-27-25-42(26-28-44)46-14-8-13-45(31-46)41-21-17-39(18-22-41)37-9-4-2-5-10-37/h2-33,35,50H,1H3
InChIKeyIPXATMHXLFRQEU-UHFFFAOYSA-N
MW651.85 g/mol
LogP13.27
Rot. Bonds7

About 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile

3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile (PubChem CID 166794550) has the molecular formula C50H37N and a molecular weight of 651.85 g/mol. Its IUPAC name is 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile
PubChem CID166794550
Molecular FormulaC50H37N
Molecular Weight651.85 g/mol
Exact Mass651.29
IUPAC Name3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile
SMILESCC1C=CC(c2ccc(-c3ccccc3)cc2)=CC1c1cc(C#N)cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)c1
InChIInChI=1S/C50H37N/c1-35-15-16-47(43-23-19-40(20-24-43)38-11-6-3-7-12-38)33-50(35)49-30-36(34-51)29-48(32-49)44-27-25-42(26-28-44)46-14-8-13-45(31-46)41-21-17-39(18-22-41)37-9-4-2-5-10-37/h2-33,35,50H,1H3
InChIKeyIPXATMHXLFRQEU-UHFFFAOYSA-N
XLogP13.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile
CID 90393137
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 137468913
3-[3-[4-methyl-3-[6-(4-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]phenyl]-9H-fluorene
CID 143901236
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
2-(3-phenylphenyl)benzene-1,3,5-tricarbonitrile
CID 126496826
1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(4-methylphenyl)benzene
CID 143848256
9-[3-cyano-5-(3-phenylphenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 126761640
3-(3-cyanophenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-5-ium-2-yl)phenyl]benzonitrile
CID 145448423
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile (CID 166794550) is 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile is CC1C=CC(c2ccc(-c3ccccc3)cc2)=CC1c1cc(C#N)cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)c1.
What is the InChIKey of 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile?
The InChIKey is IPXATMHXLFRQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N/c1-35-15-16-47(43-23-19-40(20-24-43)38-11-6-3-7-12-38)33-50(35)49-30-36(34-51)29-48(32-49)44-27-25-42(26-28-44)46-14-8-13-45(31-46)41-21-17-39(18-22-41)37-9-4-2-5-10-37/h2-33,35,50H,1H3.
What are the key properties of 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile?
3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile has a molecular weight of 651.85 g/mol, XLogP of 13.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-3-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]-5-[4-[3-(4-phenylphenyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 166794550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).