N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline

C43H33N3O2 — CID 59431971

About N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline

N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline (PubChem CID 59431971) has the molecular formula C43H33N3O2 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
• PubChem CID: 59431971
• Molecular Formula: C43H33N3O2
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.26
• IUPAC Name: N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
• SMILES: CN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C43H33N3O2/c1-44(40-17-10-20-43(31-40)46(47)48)38-25-21-34(22-26-38)35-23-27-39(28-24-35)45(41-18-8-15-36(29-41)32-11-4-2-5-12-32)42-19-9-16-37(30-42)33-13-6-3-7-14-33/h2-31H,1H3
• InChIKey: AJDRKZDCDAQIDB-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 49.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?

The IUPAC name of N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline (CID 59431971) is N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline.

What is the SMILES notation for N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?

The canonical SMILES for N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline is CN(c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?

The InChIKey is AJDRKZDCDAQIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N3O2/c1-44(40-17-10-20-43(31-40)46(47)48)38-25-21-34(22-26-38)35-23-27-39(28-24-35)45(41-18-8-15-36(29-41)32-11-4-2-5-12-32)42-19-9-16-37(30-42)33-13-6-3-7-14-33/h2-31H,1H3.

What are the key properties of N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline?

N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline has a molecular weight of 623.76 g/mol, XLogP of 11.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 59431971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).