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

C46H33N — CID 171452550

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

2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline (PubChem CID 171452550) has the molecular formula C46H33N and a molecular weight of 607.83 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline
• PubChem CID: 171452550
• Molecular Formula: C46H33N
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.31
• IUPAC Name: 2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccccc2-c2ccccc2)c2c([2H])c([2H])c(-c3cccc(-c4cccc5ccccc45)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C46H33N/c1-3-13-34(14-4-1)35-25-29-41(30-26-35)47(46-24-10-9-22-45(46)38-15-5-2-6-16-38)42-31-27-36(28-32-42)39-19-11-20-40(33-39)44-23-12-18-37-17-7-8-21-43(37)44/h1-33H/i25D,26D,27D,28D,29D,30D,31D,32D
• InChIKey: NXCQLILBAFKKPC-MBQXCPDVSA-N
• XLogP: 12.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline (CID 171452550) is 2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccccc2-c2ccccc2)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-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline?

The InChIKey is NXCQLILBAFKKPC-MBQXCPDVSA-N. The full InChI is InChI=1S/C46H33N/c1-3-13-34(14-4-1)35-25-29-41(30-26-35)47(46-24-10-9-22-45(46)38-15-5-2-6-16-38)42-31-27-36(28-32-42)39-19-11-20-40(33-39)44-23-12-18-37-17-7-8-21-43(37)44/h1-33H/i25D,26D,27D,28D,29D,30D,31D,32D.

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

2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline has a molecular weight of 607.83 g/mol, XLogP of 12.98, 7 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-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline is sourced from PubChem (CID 171452550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).