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

C62H43N — CID 172527834

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

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172527834) has the molecular formula C62H43N and a molecular weight of 810.08 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 172527834
• Molecular Formula: C62H43N
• Molecular Weight: 810.08 g/mol
• Exact Mass: 809.39
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C62H43N/c1-3-14-44(15-4-1)51-21-11-22-52(42-51)45-28-35-55(36-29-45)63(56-37-30-46(31-38-56)53-23-12-24-54(43-53)59-27-13-20-47-18-7-9-25-58(47)59)57-39-32-50(33-40-57)62-60-26-10-8-19-49(60)34-41-61(62)48-16-5-2-6-17-48/h1-43H/i28D,29D,32D,33D,35D,36D,39D,40D
• InChIKey: UHMNCQYNODEXEG-JWIUJLRVSA-N
• XLogP: 17.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.08
LogP ≤ 5	17.46
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-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172527834) is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1.

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

The InChIKey is UHMNCQYNODEXEG-JWIUJLRVSA-N. The full InChI is InChI=1S/C62H43N/c1-3-14-44(15-4-1)51-21-11-22-52(42-51)45-28-35-55(36-29-45)63(56-37-30-46(31-38-56)53-23-12-24-54(43-53)59-27-13-20-47-18-7-9-25-58(47)59)57-39-32-50(33-40-57)62-60-26-10-8-19-49(60)34-41-61(62)48-16-5-2-6-17-48/h1-43H/i28D,29D,32D,33D,35D,36D,39D,40D.

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

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 810.08 g/mol, XLogP of 17.46, 9 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-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172527834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).