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

C31H26ClN3 — CID 21118148

IUPAC4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
SMILESCl.Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C31H25N3.ClH/c32-26-17-11-23(12-18-26)31(24-13-19-29(20-14-24)33-27-7-3-1-4-8-27)25-15-21-30(22-16-25)34-28-9-5-2-6-10-28;/h1-22,33H,32H2;1H/b31-25-,34-30+;
InChIKeyNZGNJEQJCIAWRD-UTPPMVSPSA-N
MW476.02 g/mol
LogP8.13
Rot. Bonds5

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

4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride (PubChem CID 21118148) has the molecular formula C31H26ClN3 and a molecular weight of 476.02 g/mol. Its IUPAC name is 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
PubChem CID21118148
Molecular FormulaC31H26ClN3
Molecular Weight476.02 g/mol
Exact Mass475.18
IUPAC Name4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
SMILESCl.Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C31H25N3.ClH/c32-26-17-11-23(12-18-26)31(24-13-19-29(20-14-24)33-27-7-3-1-4-8-27)25-15-21-30(22-16-25)34-28-9-5-2-6-10-28;/h1-22,33H,32H2;1H/b31-25-,34-30+;
InChIKeyNZGNJEQJCIAWRD-UTPPMVSPSA-N
XLogP8.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride?
The IUPAC name of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride (CID 21118148) is 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride?
The canonical SMILES for 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride is Cl.Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride?
The InChIKey is NZGNJEQJCIAWRD-UTPPMVSPSA-N. The full InChI is InChI=1S/C31H25N3.ClH/c32-26-17-11-23(12-18-26)31(24-13-19-29(20-14-24)33-27-7-3-1-4-8-27)25-15-21-30(22-16-25)34-28-9-5-2-6-10-28;/h1-22,33H,32H2;1H/b31-25-,34-30+;.
What are the key properties of 4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride?
4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride has a molecular weight of 476.02 g/mol, XLogP of 8.13, 5 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]aniline;hydrochloride is sourced from PubChem (CID 21118148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).