3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile

C55H41N3 — CID 122431693

IUPAC3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccccc2C2=CCC(N(c3ccccc3)c3ccccc3)C=C2)c1
InChIInChI=1S/C55H41N3/c56-40-41-29-38-54(52-27-15-13-25-50(52)42-30-34-48(35-31-42)57(44-17-5-1-6-18-44)45-19-7-2-8-20-45)55(39-41)53-28-16-14-26-51(53)43-32-36-49(37-33-43)58(46-21-9-3-10-22-46)47-23-11-4-12-24-47/h1-36,38-39,49H,37H2
InChIKeyDMCJQCFHMYZNEA-UHFFFAOYSA-N
MW743.95 g/mol
LogP14.58
Rot. Bonds10

About 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile

3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile (PubChem CID 122431693) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile
PubChem CID122431693
Molecular FormulaC55H41N3
Molecular Weight743.95 g/mol
Exact Mass743.33
IUPAC Name3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccccc2C2=CCC(N(c3ccccc3)c3ccccc3)C=C2)c1
InChIInChI=1S/C55H41N3/c56-40-41-29-38-54(52-27-15-13-25-50(52)42-30-34-48(35-31-42)57(44-17-5-1-6-18-44)45-19-7-2-8-20-45)55(39-41)53-28-16-14-26-51(53)43-32-36-49(37-33-43)58(46-21-9-3-10-22-46)47-23-11-4-12-24-47/h1-36,38-39,49H,37H2
InChIKeyDMCJQCFHMYZNEA-UHFFFAOYSA-N
XLogP14.58
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.95
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)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

5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
9,9-dimethyl-2-N,2-N-diphenyl-7-N-(4-phenylcyclohexa-2,4-dien-1-yl)-7-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 167250657
4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine
CID 143113021
4-[8-[4-(N-phenylanilino)phenyl]naphthalen-1-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 163527520
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 134171841
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;4-N,4-N-diphenyl-1-N-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 158633743
4-[4-[4-[(4-isocyanocyclohexa-2,4-dien-1-yl)-(9-phenylcarbazol-3-yl)amino]phenyl]-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 123372670
N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-[4-(2-phenylphenyl)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-10,9'-fluorene]-17-amine
CID 138582742
N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-9,9-diphenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoren-2-amine
CID 134504581

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile (CID 122431693) is 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(-c2ccccc2C2=CCC(N(c3ccccc3)c3ccccc3)C=C2)c1.
What is the InChIKey of 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile?
The InChIKey is DMCJQCFHMYZNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3/c56-40-41-29-38-54(52-27-15-13-25-50(52)42-30-34-48(35-31-42)57(44-17-5-1-6-18-44)45-19-7-2-8-20-45)55(39-41)53-28-16-14-26-51(53)43-32-36-49(37-33-43)58(46-21-9-3-10-22-46)47-23-11-4-12-24-47/h1-36,38-39,49H,37H2.
What are the key properties of 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile?
3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile has a molecular weight of 743.95 g/mol, XLogP of 14.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 122431693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).