4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine

C42H38N4 — CID 59806587

About 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine

4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine (PubChem CID 59806587) has the molecular formula C42H38N4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine
• PubChem CID: 59806587
• Molecular Formula: C42H38N4
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.31
• IUPAC Name: 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine
• SMILES: CN(C)c1ccc(N(c2ccc(N(c3ccc(N(C)C)cc3)c3cccc4ccccc34)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C42H38N4/c1-43(2)33-19-23-35(24-20-33)45(41-17-9-13-31-11-5-7-15-39(31)41)37-27-29-38(30-28-37)46(36-25-21-34(22-26-36)44(3)4)42-18-10-14-32-12-6-8-16-40(32)42/h5-30H,1-4H3
• InChIKey: AAGPECPUQZINRS-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine?

The IUPAC name of 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine (CID 59806587) is 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine.

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

The canonical SMILES for 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine is CN(C)c1ccc(N(c2ccc(N(c3ccc(N(C)C)cc3)c3cccc4ccccc34)cc2)c2cccc3ccccc23)cc1.

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

The InChIKey is AAGPECPUQZINRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4/c1-43(2)33-19-23-35(24-20-33)45(41-17-9-13-31-11-5-7-15-39(31)41)37-27-29-38(30-28-37)46(36-25-21-34(22-26-36)44(3)4)42-18-10-14-32-12-6-8-16-40(32)42/h5-30H,1-4H3.

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

4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine has a molecular weight of 598.79 g/mol, XLogP of 11.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine is sourced from PubChem (CID 59806587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).