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

C50H35N — CID 171451313

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

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline (PubChem CID 171451313) 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-(3-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-(3-phenylphenyl)phenyl]aniline
• PubChem CID: 171451313
• 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-(3-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c(-c3cccc(-c4ccccc4)c3)c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C50H35N/c1-2-13-36(14-3-1)40-19-8-20-41(33-40)37-29-31-44(32-30-37)51(45-23-9-21-42(34-45)49-27-11-17-38-15-4-6-25-47(38)49)46-24-10-22-43(35-46)50-28-12-18-39-16-5-7-26-48(39)50/h1-35H/i9D,21D,23D,29D,30D,31D,32D,34D
• InChIKey: XHRZPPKNVLYQRL-MCRMLFOKSA-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-(3-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-(3-phenylphenyl)phenyl]aniline (CID 171451313) is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-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-(3-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-(3-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c(-c3cccc(-c4ccccc4)c3)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-(3-phenylphenyl)phenyl]aniline?

The InChIKey is XHRZPPKNVLYQRL-MCRMLFOKSA-N. The full InChI is InChI=1S/C50H35N/c1-2-13-36(14-3-1)40-19-8-20-41(33-40)37-29-31-44(32-30-37)51(45-23-9-21-42(34-45)49-27-11-17-38-15-4-6-25-47(38)49)46-24-10-22-43(35-46)50-28-12-18-39-16-5-7-26-48(39)50/h1-35H/i9D,21D,23D,29D,30D,31D,32D,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-(3-phenylphenyl)phenyl]aniline?

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-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-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).