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

C56H39N — CID 172527502

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

2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline (PubChem CID 172527502) has the molecular formula C56H39N and a molecular weight of 733.98 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
• PubChem CID: 172527502
• Molecular Formula: C56H39N
• Molecular Weight: 733.98 g/mol
• Exact Mass: 733.36
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C56H39N/c1-3-12-40(13-4-1)41-22-24-42(25-23-41)43-26-33-49(34-27-43)57(50-35-28-46(29-36-50)53-21-11-18-44-14-7-9-19-52(44)53)51-37-30-47(31-38-51)55-39-32-45-15-8-10-20-54(45)56(55)48-16-5-2-6-17-48/h1-39H/i26D,27D,28D,29D,33D,34D,35D,36D
• InChIKey: KGTUABFREZLWEO-WDIXSFBVSA-N
• XLogP: 15.80
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.98
LogP ≤ 5	15.80
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-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline (CID 172527502) is 2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1.

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

The InChIKey is KGTUABFREZLWEO-WDIXSFBVSA-N. The full InChI is InChI=1S/C56H39N/c1-3-12-40(13-4-1)41-22-24-42(25-23-41)43-26-33-49(34-27-43)57(50-35-28-46(29-36-50)53-21-11-18-44-14-7-9-19-52(44)53)51-37-30-47(31-38-51)55-39-32-45-15-8-10-20-54(45)56(55)48-16-5-2-6-17-48/h1-39H/i26D,27D,28D,29D,33D,34D,35D,36D.

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

2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline has a molecular weight of 733.98 g/mol, XLogP of 15.80, 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-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 172527502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).