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

C51H39N3 — CID 143113018

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

4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine (PubChem CID 143113018) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
• PubChem CID: 143113018
• Molecular Formula: C51H39N3
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.31
• IUPAC Name: 4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine
• SMILES: Nc1ccc(N(c2ccc(-c3ccc(N(c4ccc(Cc5ccccc5)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C51H39N3/c52-43-26-34-47(35-27-43)54(51-19-9-15-42-13-5-7-17-49(42)51)46-32-24-40(25-33-46)39-22-30-45(31-23-39)53(50-18-8-14-41-12-4-6-16-48(41)50)44-28-20-38(21-29-44)36-37-10-2-1-3-11-37/h1-35H,36,52H2
• InChIKey: NDJLVQRFQZSQQH-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?

The IUPAC name of 4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine (CID 143113018) is 4-N-[4-[4-(4-benzyl-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-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine is Nc1ccc(N(c2ccc(-c3ccc(N(c4ccc(Cc5ccccc5)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

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

The InChIKey is NDJLVQRFQZSQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c52-43-26-34-47(35-27-43)54(51-19-9-15-42-13-5-7-17-49(42)51)46-32-24-40(25-33-46)39-22-30-45(31-23-39)53(50-18-8-14-41-12-4-6-16-48(41)50)44-28-20-38(21-29-44)36-37-10-2-1-3-11-37/h1-35H,36,52H2.

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

4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine has a molecular weight of 693.89 g/mol, XLogP of 13.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[4-(4-benzyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-4-N-naphthalen-1-ylbenzene-1,4-diamine is sourced from PubChem (CID 143113018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).