4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine

C42H36N4 — CID 143113021

IUPAC4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine
SMILESNC1=CCC(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N)cc5)cc4)cc3)cc2)C=C1
InChIInChI=1S/C42H36N4/c43-35-19-27-41(28-20-35)45(37-7-3-1-4-8-37)39-23-15-33(16-24-39)31-11-13-32(14-12-31)34-17-25-40(26-18-34)46(38-9-5-2-6-10-38)42-29-21-36(44)22-30-42/h1-29,42H,30,43-44H2
InChIKeyNCQKGVWNOBURQH-UHFFFAOYSA-N
MW596.78 g/mol
LogP10.38
Rot. Bonds8

About 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine

4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 143113021) has the molecular formula C42H36N4 and a molecular weight of 596.78 g/mol. Its IUPAC name is 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine
PubChem CID143113021
Molecular FormulaC42H36N4
Molecular Weight596.78 g/mol
Exact Mass596.29
IUPAC Name4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine
SMILESNC1=CCC(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N)cc5)cc4)cc3)cc2)C=C1
InChIInChI=1S/C42H36N4/c43-35-19-27-41(28-20-35)45(37-7-3-1-4-8-37)39-23-15-33(16-24-39)31-11-13-32(14-12-31)34-17-25-40(26-18-34)46(38-9-5-2-6-10-38)42-29-21-36(44)22-30-42/h1-29,42H,30,43-44H2
InChIKeyNCQKGVWNOBURQH-UHFFFAOYSA-N
XLogP10.38
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
4-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 18421146
4-[4-(N-[4-[4-(N-[4-(4-aminophenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 22944349
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
4-(4-aminophenyl)aniline;N,N-diphenylaniline
CID 67789837
4-[4-(N-[4-(4-aminophenyl)phenyl]-4-phenylanilino)phenyl]aniline
CID 139760283
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[4-[4-(4-methyl-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 88941579
benzene-1,4-diamine;4-N,4-N-diphenylbenzene-1,4-diamine
CID 67959062
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 144687013
N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 144816017
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
3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile
CID 122431693

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 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) is 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine is NC1=CCC(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N)cc5)cc4)cc3)cc2)C=C1.
What is the InChIKey of 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is NCQKGVWNOBURQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N4/c43-35-19-27-41(28-20-35)45(37-7-3-1-4-8-37)39-23-15-33(16-24-39)31-11-13-32(14-12-31)34-17-25-40(26-18-34)46(38-9-5-2-6-10-38)42-29-21-36(44)22-30-42/h1-29,42H,30,43-44H2.
What are the key properties of 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine?
4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 596.78 g/mol, XLogP of 10.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 143113021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).