1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine

C36H34N4 — CID 102530043

IUPAC1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine
SMILESCc1cccc(C)c1/N=C/c1ccccc1Nc1cccc(Nc2ccccc2/C=N/c2c(C)cccc2C)c1
InChIInChI=1S/C36H34N4/c1-25-12-9-13-26(2)35(25)37-23-29-16-5-7-20-33(29)39-31-18-11-19-32(22-31)40-34-21-8-6-17-30(34)24-38-36-27(3)14-10-15-28(36)4/h5-24,39-40H,1-4H3/b37-23+,38-24+
InChIKeyYBJAQBRMHPVZEA-DNJOOXRZSA-N
MW522.70 g/mol
LogP9.91
Rot. Bonds8

About 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine

1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine (PubChem CID 102530043) has the molecular formula C36H34N4 and a molecular weight of 522.70 g/mol. Its IUPAC name is 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine
PubChem CID102530043
Molecular FormulaC36H34N4
Molecular Weight522.70 g/mol
Exact Mass522.28
IUPAC Name1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine
SMILESCc1cccc(C)c1/N=C/c1ccccc1Nc1cccc(Nc2ccccc2/C=N/c2c(C)cccc2C)c1
InChIInChI=1S/C36H34N4/c1-25-12-9-13-26(2)35(25)37-23-29-16-5-7-20-33(29)39-31-18-11-19-32(22-31)40-34-21-8-6-17-30(34)24-38-36-27(3)14-10-15-28(36)4/h5-24,39-40H,1-4H3/b37-23+,38-24+
InChIKeyYBJAQBRMHPVZEA-DNJOOXRZSA-N
XLogP9.91
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 59.91
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,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine (CID 102530043) is 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine is Cc1cccc(C)c1/N=C/c1ccccc1Nc1cccc(Nc2ccccc2/C=N/c2c(C)cccc2C)c1.
What is the InChIKey of 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine?
The InChIKey is YBJAQBRMHPVZEA-DNJOOXRZSA-N. The full InChI is InChI=1S/C36H34N4/c1-25-12-9-13-26(2)35(25)37-23-29-16-5-7-20-33(29)39-31-18-11-19-32(22-31)40-34-21-8-6-17-30(34)24-38-36-27(3)14-10-15-28(36)4/h5-24,39-40H,1-4H3/b37-23+,38-24+.
What are the key properties of 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine?
1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine has a molecular weight of 522.70 g/mol, XLogP of 9.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-[(2,6-dimethylphenyl)iminomethyl]phenyl]benzene-1,3-diamine is sourced from PubChem (CID 102530043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).