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

C52H37N — CID 171451381

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline (PubChem CID 171451381) 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-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
• PubChem CID: 171451381
• Molecular Formula: C52H37N
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.34
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c(-c3cccc(-c4ccccc4)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C52H37N/c1-3-12-38(13-4-1)40-24-26-41(27-25-40)42-28-32-48(33-29-42)53(50-21-10-20-47(37-50)52-23-11-17-44-16-7-8-22-51(44)52)49-34-30-43(31-35-49)46-19-9-18-45(36-46)39-14-5-2-6-15-39/h1-37H/i28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: XQBPSWWNSIWBCY-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-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline (CID 171451381) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c(-c3cccc(-c4ccccc4)c3)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-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline?

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

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-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-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).