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

C60H41N — CID 171451550

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

2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 171451550) has the molecular formula C60H41N and a molecular weight of 780.02 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 171451550
• Molecular Formula: C60H41N
• Molecular Weight: 780.02 g/mol
• Exact Mass: 779.35
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c([2H])c([2H])c1-c1cccc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C60H41N/c1-2-10-42(11-3-1)43-20-22-44(23-21-43)45-26-33-54(34-27-45)61(56-37-30-47(31-38-56)51-32-39-60-53(41-51)25-24-49-13-5-7-18-58(49)60)55-35-28-46(29-36-55)50-15-8-16-52(40-50)59-19-9-14-48-12-4-6-17-57(48)59/h1-41H/i28D,29D,35D,36D
• InChIKey: WODDKRYCJVQKRX-BFQQAUGDSA-N
• XLogP: 16.95
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.02
LogP ≤ 5	16.95
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-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 171451550) is 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c([2H])c([2H])c1-c1cccc(-c2cccc3ccccc23)c1.

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

The InChIKey is WODDKRYCJVQKRX-BFQQAUGDSA-N. The full InChI is InChI=1S/C60H41N/c1-2-10-42(11-3-1)43-20-22-44(23-21-43)45-26-33-54(34-27-45)61(56-37-30-47(31-38-56)51-32-39-60-53(41-51)25-24-49-13-5-7-18-58(49)60)55-35-28-46(29-36-55)50-15-8-16-52(40-50)59-19-9-14-48-12-4-6-17-57(48)59/h1-41H/i28D,29D,35D,36D.

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

2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 780.02 g/mol, XLogP of 16.95, 8 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-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).