1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine

C32H24Cl2N4 — CID 139216593

IUPAC1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine
SMILESClc1ccc(/C=N/c2ccc(Nc3ccc(Nc4ccc(/N=C/c5ccc(Cl)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H24Cl2N4/c33-25-5-1-23(2-6-25)21-35-27-9-13-29(14-10-27)37-31-17-19-32(20-18-31)38-30-15-11-28(12-16-30)36-22-24-3-7-26(34)8-4-24/h1-22,37-38H/b35-21+,36-22+
InChIKeyDNTDSULOVLOWLA-JTOYJDTJSA-N
MW535.48 g/mol
LogP9.98
Rot. Bonds8

About 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine

1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine (PubChem CID 139216593) has the molecular formula C32H24Cl2N4 and a molecular weight of 535.48 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine
PubChem CID139216593
Molecular FormulaC32H24Cl2N4
Molecular Weight535.48 g/mol
Exact Mass534.14
IUPAC Name1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine
SMILESClc1ccc(/C=N/c2ccc(Nc3ccc(Nc4ccc(/N=C/c5ccc(Cl)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H24Cl2N4/c33-25-5-1-23(2-6-25)21-35-27-9-13-29(14-10-27)37-31-17-19-32(20-18-31)38-30-15-11-28(12-16-30)36-22-24-3-7-26(34)8-4-24/h1-22,37-38H/b35-21+,36-22+
InChIKeyDNTDSULOVLOWLA-JTOYJDTJSA-N
XLogP9.98
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine (CID 139216593) is 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine is Clc1ccc(/C=N/c2ccc(Nc3ccc(Nc4ccc(/N=C/c5ccc(Cl)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine?
The InChIKey is DNTDSULOVLOWLA-JTOYJDTJSA-N. The full InChI is InChI=1S/C32H24Cl2N4/c33-25-5-1-23(2-6-25)21-35-27-9-13-29(14-10-27)37-31-17-19-32(20-18-31)38-30-15-11-28(12-16-30)36-22-24-3-7-26(34)8-4-24/h1-22,37-38H/b35-21+,36-22+.
What are the key properties of 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine?
1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine has a molecular weight of 535.48 g/mol, XLogP of 9.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[(4-chlorophenyl)methylideneamino]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 139216593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).