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

C58H41N — CID 171450984

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

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline (PubChem CID 171450984) 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-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 171450984
• Molecular Formula: C58H41N
• Molecular Weight: 760.02 g/mol
• Exact Mass: 759.37
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4ccc5ccccc5c4)c3)cc2)c2c([2H])c([2H])c(-c3ccc(-c4ccccc4)cc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C58H41N/c1-3-10-42(11-4-1)45-18-22-47(23-19-45)49-28-34-56(35-29-49)59(57-36-30-50(31-37-57)48-24-20-46(21-25-48)43-12-5-2-6-13-43)58-38-32-51(33-39-58)53-16-9-17-54(40-53)55-27-26-44-14-7-8-15-52(44)41-55/h1-41H/i28D,29D,30D,31D,34D,35D,36D,37D
• InChIKey: XJZMXLYTIKWMKR-IKTJJIFUSA-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-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline (CID 171450984) is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-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-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4ccc5ccccc5c4)c3)cc2)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-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline?

The InChIKey is XJZMXLYTIKWMKR-IKTJJIFUSA-N. The full InChI is InChI=1S/C58H41N/c1-3-10-42(11-4-1)45-18-22-47(23-19-45)49-28-34-56(35-29-49)59(57-36-30-50(31-37-57)48-24-20-46(21-25-48)43-12-5-2-6-13-43)58-38-32-51(33-39-58)53-16-9-17-54(40-53)55-27-26-44-14-7-8-15-52(44)41-55/h1-41H/i28D,29D,30D,31D,34D,35D,36D,37D.

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

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)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-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171450984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).