4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride

C37H30ClN3 — CID 16534

IUPAC4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride
SMILESC1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1.Cl
InChIInChI=1S/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H
InChIKeyJMCKWTQLJNQCTD-UHFFFAOYSA-N
MW552.12 g/mol
LogP10.30
Rot. Bonds7

About 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride

4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride (PubChem CID 16534) has the molecular formula C37H30ClN3 and a molecular weight of 552.12 g/mol. Its IUPAC name is 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride.

Molecular Properties

Compound Name4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride
PubChem CID16534
Molecular FormulaC37H30ClN3
Molecular Weight552.12 g/mol
Exact Mass551.21
IUPAC Name4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride
SMILESC1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1.Cl
InChIInChI=1S/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H
InChIKeyJMCKWTQLJNQCTD-UHFFFAOYSA-N
XLogP10.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Benzenamine, 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]-
CID 82343
Basic Blue 7
CID 75444
Victoria Blue B
CID 17407
N,N'-Diphenylbenzidine
CID 68280
4-((4-(Dimethylamino)phenyl)(4-(methylamino)phenyl)methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium
CID 2724053
Basic Blue 8
CID 160620
[1,1'-Biphenyl]-4,4'-diamine, N4,N4'-bis(3-methylphenyl)-N4,N4'-diphenyl-
CID 103315
4-phenyl-N-[(E,3E)-3-(4-phenylphenyl)iminoprop-1-enyl]aniline
CID 6282936
N,N'-bis[[4-(N-phenylanilino)phenyl]methyl]butane-1,4-diamine
CID 9916783
N-Tritylaniline
CID 138267
C.I. Solvent Blue 3
CID 24181123
C.I. Pigment Blue 61
CID 156614038

Frequently Asked Questions

What is the IUPAC name of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride?
The IUPAC name of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride (CID 16534) is 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride.
What is the SMILES notation for 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride?
The canonical SMILES for 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride is C1=CC(=C(c2ccc(Nc3ccccc3)cc2)c2ccc(Nc3ccccc3)cc2)C=CC1=Nc1ccccc1.Cl.
What is the InChIKey of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride?
The InChIKey is JMCKWTQLJNQCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H.
What are the key properties of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride?
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride has a molecular weight of 552.12 g/mol, XLogP of 10.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydrochloride is sourced from PubChem (CID 16534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).