4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine

C52H42N4 — CID 102496562

About 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine

4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine (PubChem CID 102496562) has the molecular formula C52H42N4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
• PubChem CID: 102496562
• Molecular Formula: C52H42N4
• Molecular Weight: 722.94 g/mol
• Exact Mass: 722.34
• IUPAC Name: 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
• SMILES: Cc1ccc(CNc2ccc(N(c3ccc(-c4ccc(N(c5ccc(N)cc5)c5cccc6ccccc56)cc4)cc3)c3cccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H42N4/c1-37-16-18-38(19-17-37)36-54-44-26-34-48(35-27-44)56(52-15-7-11-42-9-3-5-13-50(42)52)46-30-22-40(23-31-46)39-20-28-45(29-21-39)55(47-32-24-43(53)25-33-47)51-14-6-10-41-8-2-4-12-49(41)51/h2-35,54H,36,53H2,1H3
• InChIKey: ULZUAKFEQCKJMS-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 44.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.94
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?

The IUPAC name of 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine (CID 102496562) is 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine is Cc1ccc(CNc2ccc(N(c3ccc(-c4ccc(N(c5ccc(N)cc5)c5cccc6ccccc56)cc4)cc3)c3cccc4ccccc34)cc2)cc1.

What is the InChIKey of 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?

The InChIKey is ULZUAKFEQCKJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4/c1-37-16-18-38(19-17-37)36-54-44-26-34-48(35-27-44)56(52-15-7-11-42-9-3-5-13-50(42)52)46-30-22-40(23-31-46)39-20-28-45(29-21-39)55(47-32-24-43(53)25-33-47)51-14-6-10-41-8-2-4-12-49(41)51/h2-35,54H,36,53H2,1H3.

What are the key properties of 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?

4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine has a molecular weight of 722.94 g/mol, XLogP of 14.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[4-[4-[(4-methylphenyl)methylamino]-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine is sourced from PubChem (CID 102496562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).