3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile

C38H33N3 — CID 143639561

IUPAC3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile
SMILESC/C=C\C(=C/CC)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3cccc(C#N)c3)cc2)cc1
InChIInChI=1S/C38H33N3/c1-3-12-33(13-4-2)40(34-15-7-5-8-16-34)36-24-20-31(21-25-36)32-22-26-37(27-23-32)41(35-17-9-6-10-18-35)38-19-11-14-30(28-38)29-39/h3,5-28H,4H2,1-2H3/b12-3-,33-13+
InChIKeyGGKSGWYZLIRFIY-VWKMBDJWSA-N
MW531.70 g/mol
LogP10.70
Rot. Bonds9

About 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile

3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile (PubChem CID 143639561) has the molecular formula C38H33N3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile.

Molecular Properties

Compound Name3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile
PubChem CID143639561
Molecular FormulaC38H33N3
Molecular Weight531.70 g/mol
Exact Mass531.27
IUPAC Name3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile
SMILESC/C=C\C(=C/CC)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3cccc(C#N)c3)cc2)cc1
InChIInChI=1S/C38H33N3/c1-3-12-33(13-4-2)40(34-15-7-5-8-16-34)36-24-20-31(21-25-36)32-22-26-37(27-23-32)41(35-17-9-6-10-18-35)38-19-11-14-30(28-38)29-39/h3,5-28H,4H2,1-2H3/b12-3-,33-13+
InChIKeyGGKSGWYZLIRFIY-VWKMBDJWSA-N
XLogP10.70
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenylanilino)phenyl]-N-methylanilino]benzonitrile
CID 143685353
3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile
CID 143269003
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-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-1-N-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]-2-methyl-1-N,4-N-bis[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 143493308
3-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(3-phenylphenyl)anilino)anilino]benzonitrile
CID 158019618
3-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzonitrile
CID 139836220
ethane;3-ethylbenzonitrile;N-(4-methylphenyl)-N,3-diphenylaniline
CID 143269249
3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile
CID 70805216
3-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;4-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;1-N-methyl-4-N-naphthalen-2-yl-1-N-phenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 161201075
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
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-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile?
The IUPAC name of 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile (CID 143639561) is 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile.
What is the SMILES notation for 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile?
The canonical SMILES for 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile is C/C=C\C(=C/CC)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3cccc(C#N)c3)cc2)cc1.
What is the InChIKey of 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile?
The InChIKey is GGKSGWYZLIRFIY-VWKMBDJWSA-N. The full InChI is InChI=1S/C38H33N3/c1-3-12-33(13-4-2)40(34-15-7-5-8-16-34)36-24-20-31(21-25-36)32-22-26-37(27-23-32)41(35-17-9-6-10-18-35)38-19-11-14-30(28-38)29-39/h3,5-28H,4H2,1-2H3/b12-3-,33-13+.
What are the key properties of 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile?
3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile has a molecular weight of 531.70 g/mol, XLogP of 10.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]phenyl]anilino)benzonitrile is sourced from PubChem (CID 143639561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).