4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine

C40H38N6 — CID 178074679

About 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine

4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine (PubChem CID 178074679) has the molecular formula C40H38N6 and a molecular weight of 602.79 g/mol. Its IUPAC name is 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine
• PubChem CID: 178074679
• Molecular Formula: C40H38N6
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.32
• IUPAC Name: 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine
• SMILES: Nc1ccc(N(c2ccc(N)cc2)c2ccc(N3CCN(c4ccc(N(c5ccccc5)c5ccccc5)cc4)CC3)cc2)cc1
• InChI: InChI=1S/C40H38N6/c41-31-11-15-37(16-12-31)46(38-17-13-32(42)14-18-38)40-25-21-34(22-26-40)44-29-27-43(28-30-44)33-19-23-39(24-20-33)45(35-7-3-1-4-8-35)36-9-5-2-6-10-36/h1-26H,27-30,41-42H2
• InChIKey: HHWSMUJEGHVYFY-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 65.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine?

The IUPAC name of 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine (CID 178074679) is 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine?

The canonical SMILES for 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine is Nc1ccc(N(c2ccc(N)cc2)c2ccc(N3CCN(c4ccc(N(c5ccccc5)c5ccccc5)cc4)CC3)cc2)cc1.

What is the InChIKey of 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine?

The InChIKey is HHWSMUJEGHVYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6/c41-31-11-15-37(16-12-31)46(38-17-13-32(42)14-18-38)40-25-21-34(22-26-40)44-29-27-43(28-30-44)33-19-23-39(24-20-33)45(35-7-3-1-4-8-35)36-9-5-2-6-10-36/h1-26H,27-30,41-42H2.

What are the key properties of 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine?

4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine has a molecular weight of 602.79 g/mol, XLogP of 9.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 178074679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).