3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile

C38H33N3 — CID 143685353

IUPAC3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile
SMILESC/C=C\C(=C/C)N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(N(C)c3cccc(C#N)c3)cc2)cc1
InChIInChI=1S/C38H33N3/c1-4-10-34(5-2)41(36-23-17-31(18-24-36)30-12-7-6-8-13-30)37-25-19-33(20-26-37)32-15-21-35(22-16-32)40(3)38-14-9-11-29(27-38)28-39/h4-27H,1-3H3/b10-4-,34-5+
InChIKeyFEBHSPHKCDQUPK-FJSNLOKYSA-N
MW531.70 g/mol
LogP10.28
Rot. Bonds8

About 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile

3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile (PubChem CID 143685353) has the molecular formula C38H33N3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile
PubChem CID143685353
Molecular FormulaC38H33N3
Molecular Weight531.70 g/mol
Exact Mass531.27
IUPAC Name3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile
SMILESC/C=C\C(=C/C)N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(N(C)c3cccc(C#N)c3)cc2)cc1
InChIInChI=1S/C38H33N3/c1-4-10-34(5-2)41(36-23-17-31(18-24-36)30-12-7-6-8-13-30)37-25-19-33(20-26-37)32-15-21-35(22-16-32)40(3)38-14-9-11-29(27-38)28-39/h4-27H,1-3H3/b10-4-,34-5+
InChIKeyFEBHSPHKCDQUPK-FJSNLOKYSA-N
XLogP10.28
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]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-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile
CID 143639561
N-[4-[4-(N-methylanilino)phenyl]phenyl]-N,3-diphenylaniline;3-[N-methyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 158146375
3-[N-methyl-4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 59431954
[4-(3-cyano-N-methylanilino)phenyl]-phenyl-(4-phenylphenyl)azanium
CID 143684762
3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
CID 158019618
3-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;1-N-methyl-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158097800
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylphenyl)hexacyclo[11.11.0.02,21.03,8.09,14.015,20]tetracosa-1(24),2(21),3(8),4,6,9,11,13,15,17,19,22-dodecaen-6-amine
CID 167084011
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile
CID 143269003
3-[4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62982382
N-[4-[4-(dinaphthalen-1-ylamino)phenyl]phenyl]-N-methylnaphthalen-1-amine;N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-1-amine;3-[N-methyl-4-[4-(N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 159177333

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile?
The IUPAC name of 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile (CID 143685353) is 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile.
What is the SMILES notation for 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile?
The canonical SMILES for 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile is C/C=C\C(=C/C)N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(N(C)c3cccc(C#N)c3)cc2)cc1.
What is the InChIKey of 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile?
The InChIKey is FEBHSPHKCDQUPK-FJSNLOKYSA-N. The full InChI is InChI=1S/C38H33N3/c1-4-10-34(5-2)41(36-23-17-31(18-24-36)30-12-7-6-8-13-30)37-25-19-33(20-26-37)32-15-21-35(22-16-32)40(3)38-14-9-11-29(27-38)28-39/h4-27H,1-3H3/b10-4-,34-5+.
What are the key properties of 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile?
3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile has a molecular weight of 531.70 g/mol, XLogP of 10.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile is sourced from PubChem (CID 143685353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).