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

C50H35N — CID 171451292

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

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline (PubChem CID 171451292) has the molecular formula C50H35N and a molecular weight of 657.89 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 171451292
• Molecular Formula: C50H35N
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.33
• IUPAC Name: 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c(-c3ccc(-c4ccccc4)cc3)c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C50H35N/c1-2-12-36(13-3-1)37-26-28-38(29-27-37)39-30-32-44(33-31-39)51(45-20-8-18-42(34-45)49-24-10-16-40-14-4-6-22-47(40)49)46-21-9-19-43(35-46)50-25-11-17-41-15-5-7-23-48(41)50/h1-35H/i8D,18D,20D,30D,31D,32D,33D,34D
• InChIKey: ISWLIFKDFNDADU-PIYMGVACSA-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 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline (CID 171451292) is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c(-c3ccc(-c4ccccc4)cc3)c([2H])c2[2H])c1[2H].

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

The InChIKey is ISWLIFKDFNDADU-PIYMGVACSA-N. The full InChI is InChI=1S/C50H35N/c1-2-12-36(13-3-1)37-26-28-38(29-27-37)39-30-32-44(33-31-39)51(45-20-8-18-42(34-45)49-24-10-16-40-14-4-6-22-47(40)49)46-21-9-19-43(35-46)50-25-11-17-41-15-5-7-23-48(41)50/h1-35H/i8D,18D,20D,30D,31D,32D,33D,34D.

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

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]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 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).