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

C52H37N — CID 171451196

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline (PubChem CID 171451196) has the molecular formula C52H37N and a molecular weight of 683.92 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 171451196
• Molecular Formula: C52H37N
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.34
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2c([2H])c([2H])c(-c3ccc(-c4ccccc4)cc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C52H37N/c1-3-10-38(11-4-1)41-18-22-43(23-19-41)45-28-32-50(33-29-45)53(52-17-9-16-48(37-52)49-27-26-40-14-7-8-15-47(40)36-49)51-34-30-46(31-35-51)44-24-20-42(21-25-44)39-12-5-2-6-13-39/h1-37H/i28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: XEPARMRJDYDPFA-TVWZWGCDSA-N
• XLogP: 14.64
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.92
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline (CID 171451196) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2c([2H])c([2H])c(-c3ccc(-c4ccccc4)cc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1.

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

The InChIKey is XEPARMRJDYDPFA-TVWZWGCDSA-N. The full InChI is InChI=1S/C52H37N/c1-3-10-38(11-4-1)41-18-22-43(23-19-41)45-28-32-50(33-29-45)53(52-17-9-16-48(37-52)49-27-26-40-14-7-8-15-47(40)36-49)51-34-30-46(31-35-51)44-24-20-42(21-25-44)39-12-5-2-6-13-39/h1-37H/i28D,29D,30D,31D,32D,33D,34D,35D.

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 683.92 g/mol, XLogP of 14.64, 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-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).