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

C50H35N — CID 171451869

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline (PubChem CID 171451869) has the molecular formula C50H35N and a molecular weight of 657.89 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline
• PubChem CID: 171451869
• Molecular Formula: C50H35N
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.33
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c(-c3ccc4ccccc4c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C50H35N/c1-2-10-36(11-3-1)38-20-22-39(23-21-38)40-26-30-46(31-27-40)51(47-32-28-41(29-33-47)44-25-24-37-12-4-5-14-43(37)34-44)48-17-8-16-45(35-48)50-19-9-15-42-13-6-7-18-49(42)50/h1-35H/i26D,27D,28D,29D,30D,31D,32D,33D
• InChIKey: SDECHWNQMHFLSR-WCOOFHMISA-N
• XLogP: 14.13
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.89
LogP ≤ 5	14.13
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-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline (CID 171451869) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline is [2H]c1c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c(-c3ccc4ccccc4c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1.

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

The InChIKey is SDECHWNQMHFLSR-WCOOFHMISA-N. The full InChI is InChI=1S/C50H35N/c1-2-10-36(11-3-1)38-20-22-39(23-21-38)40-26-30-46(31-27-40)51(47-32-28-41(29-33-47)44-25-24-37-12-4-5-14-43(37)34-44)48-17-8-16-45(35-48)50-19-9-15-42-13-6-7-18-49(42)50/h1-35H/i26D,27D,28D,29D,30D,31D,32D,33D.

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline has a molecular weight of 657.89 g/mol, XLogP of 14.13, 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-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline is sourced from PubChem (CID 171451869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).