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

C46H33N — CID 171452161

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 171452161) has the molecular formula C46H33N and a molecular weight of 603.80 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
• PubChem CID: 171452161
• Molecular Formula: C46H33N
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.29
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4ccccc34)c2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C46H33N/c1-3-12-34(13-4-1)36-24-28-42(29-25-36)47(44-21-10-20-41(33-44)46-23-11-17-38-16-7-8-22-45(38)46)43-30-26-37(27-31-43)40-19-9-18-39(32-40)35-14-5-2-6-15-35/h1-33H/i26D,27D,30D,31D
• InChIKey: HGROLWYNBOLBTN-QIJGNLRCSA-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	603.80
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-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (CID 171452161) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4ccccc34)c2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1.

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

The InChIKey is HGROLWYNBOLBTN-QIJGNLRCSA-N. The full InChI is InChI=1S/C46H33N/c1-3-12-34(13-4-1)36-24-28-42(29-25-36)47(44-21-10-20-41(33-44)46-23-11-17-38-16-7-8-22-45(38)46)43-30-26-37(27-31-43)40-19-9-18-39(32-40)35-14-5-2-6-15-35/h1-33H/i26D,27D,30D,31D.

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 603.80 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-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171452161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).