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

C52H37N — CID 171451752

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

2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 171451752) has the molecular formula C52H37N and a molecular weight of 688.95 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• PubChem CID: 171451752
• Molecular Formula: C52H37N
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.37
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3c([2H])c([2H])c(-c4cccc(-c5cccc6ccccc56)c4)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C52H37N/c1-3-11-38(12-4-1)40-21-23-41(24-22-40)43-27-33-49(34-28-43)53(48-31-25-42(26-32-48)39-13-5-2-6-14-39)50-35-29-44(30-36-50)46-17-9-18-47(37-46)52-20-10-16-45-15-7-8-19-51(45)52/h1-37H/i2D,5D,6D,13D,14D,25D,26D,29D,30D,31D,32D,35D,36D
• InChIKey: APFQZIGDRCGPED-HTRIYLOXSA-N
• XLogP: 14.64
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 171451752) is 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3c([2H])c([2H])c(-c4cccc(-c5cccc6ccccc56)c4)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is APFQZIGDRCGPED-HTRIYLOXSA-N. The full InChI is InChI=1S/C52H37N/c1-3-11-38(12-4-1)40-21-23-41(24-22-40)43-27-33-49(34-28-43)53(48-31-25-42(26-32-48)39-13-5-2-6-14-39)50-35-29-44(30-36-50)46-17-9-18-47(37-46)52-20-10-16-45-15-7-8-19-51(45)52/h1-37H/i2D,5D,6D,13D,14D,25D,26D,29D,30D,31D,32D,35D,36D.

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

2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 688.95 g/mol, XLogP of 14.64, 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-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 171451752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).