2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline

C54H37N — CID 171451477

About 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline (PubChem CID 171451477) has the molecular formula C54H37N and a molecular weight of 703.92 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline
• PubChem CID: 171451477
• Molecular Formula: C54H37N
• Molecular Weight: 703.92 g/mol
• Exact Mass: 703.32
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1
• InChI: InChI=1S/C54H37N/c1-2-10-38(11-3-1)39-22-29-48(30-23-39)55(50-33-26-41(27-34-50)45-28-35-54-47(37-45)21-20-43-13-5-7-18-52(43)54)49-31-24-40(25-32-49)44-15-8-16-46(36-44)53-19-9-14-42-12-4-6-17-51(42)53/h1-37H/i26D,27D,33D,34D
• InChIKey: IHGUBNNQOWTQNK-UQLBVNQCSA-N
• XLogP: 15.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.92
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline (CID 171451477) is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1.

What is the InChIKey of 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline?

The InChIKey is IHGUBNNQOWTQNK-UQLBVNQCSA-N. The full InChI is InChI=1S/C54H37N/c1-2-10-38(11-3-1)39-22-29-48(30-23-39)55(50-33-26-41(27-34-50)45-28-35-54-47(37-45)21-20-43-13-5-7-18-52(43)54)49-31-24-40(25-32-49)44-15-8-16-46(36-44)53-19-9-14-42-12-4-6-17-51(42)53/h1-37H/i26D,27D,33D,34D.

What are the key properties of 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline?

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline has a molecular weight of 703.92 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171451477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).