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

C58H41N — CID 171451662

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

2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline (PubChem CID 171451662) has the molecular formula C58H41N and a molecular weight of 760.02 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline
• PubChem CID: 171451662
• Molecular Formula: C58H41N
• Molecular Weight: 760.02 g/mol
• Exact Mass: 759.37
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)c2c([2H])c([2H])c(-c3cccc(-c4cccc5ccccc45)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C58H41N/c1-4-14-42(15-5-1)45-26-32-54(33-27-45)59(55-34-28-46(29-35-55)49-22-12-23-50(38-49)58-25-13-21-48-20-10-11-24-57(48)58)56-36-30-47(31-37-56)53-40-51(43-16-6-2-7-17-43)39-52(41-53)44-18-8-3-9-19-44/h1-41H/i26D,27D,28D,29D,32D,33D,34D,35D
• InChIKey: HWVCRYTUDPNKCG-FAEFDFKZSA-N
• XLogP: 16.31
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.02
LogP ≤ 5	16.31
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-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline (CID 171451662) is 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)c2c([2H])c([2H])c(-c3cccc(-c4cccc5ccccc45)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1.

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

The InChIKey is HWVCRYTUDPNKCG-FAEFDFKZSA-N. The full InChI is InChI=1S/C58H41N/c1-4-14-42(15-5-1)45-26-32-54(33-27-45)59(55-34-28-46(29-35-55)49-22-12-23-50(38-49)58-25-13-21-48-20-10-11-24-57(48)58)56-36-30-47(31-37-56)53-40-51(43-16-6-2-7-17-43)39-52(41-53)44-18-8-3-9-19-44/h1-41H/i26D,27D,28D,29D,32D,33D,34D,35D.

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

2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline has a molecular weight of 760.02 g/mol, XLogP of 16.31, 9 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-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline is sourced from PubChem (CID 171451662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).