1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine

C51H40N4 — CID 121338180

About 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine

1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 121338180) has the molecular formula C51H40N4 and a molecular weight of 708.91 g/mol. Its IUPAC name is 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
• PubChem CID: 121338180
• Molecular Formula: C51H40N4
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.33
• IUPAC Name: 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
• SMILES: Cc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3cccc4ccc5ccccc5c34)cc2)cc1
• InChI: InChI=1S/C51H40N4/c1-37-19-23-40(24-20-37)52-42-27-33-47(34-28-42)55(50-18-10-12-39-22-21-38-11-8-9-17-49(38)51(39)50)48-35-29-43(30-36-48)53-41-25-31-46(32-26-41)54(44-13-4-2-5-14-44)45-15-6-3-7-16-45/h2-36,52-53H,1H3
• InChIKey: RWHQKIQNIJWMBB-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?

The IUPAC name of 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine (CID 121338180) is 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine.

What is the SMILES notation for 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine is Cc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3cccc4ccc5ccccc5c34)cc2)cc1.

What is the InChIKey of 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?

The InChIKey is RWHQKIQNIJWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N4/c1-37-19-23-40(24-20-37)52-42-27-33-47(34-28-42)55(50-18-10-12-39-22-21-38-11-8-9-17-49(38)51(39)50)48-35-29-43(30-36-48)53-41-25-31-46(32-26-41)54(44-13-4-2-5-14-44)45-15-6-3-7-16-45/h2-36,52-53H,1H3.

What are the key properties of 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine?

1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 708.91 g/mol, XLogP of 14.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 121338180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).