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

C46H33N — CID 172527497

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

2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 172527497) has the molecular formula C46H33N and a molecular weight of 608.83 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 172527497
• Molecular Formula: C46H33N
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.32
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H33N/c1-4-12-34(13-5-1)36-20-27-41(28-21-36)47(42-29-22-37(23-30-42)35-14-6-2-7-15-35)43-31-24-40(25-32-43)46-44-19-11-10-18-39(44)26-33-45(46)38-16-8-3-9-17-38/h1-33H/i1D,4D,5D,12D,13D,20D,21D,27D,28D
• InChIKey: ZZOMJPIZBPSENV-AGHCCUGRSA-N
• XLogP: 12.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	12.98
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-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 172527497) is 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is ZZOMJPIZBPSENV-AGHCCUGRSA-N. The full InChI is InChI=1S/C46H33N/c1-4-12-34(13-5-1)36-20-27-41(28-21-36)47(42-29-22-37(23-30-42)35-14-6-2-7-15-35)43-31-24-40(25-32-43)46-44-19-11-10-18-39(44)26-33-45(46)38-16-8-3-9-17-38/h1-33H/i1D,4D,5D,12D,13D,20D,21D,27D,28D.

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

2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 608.83 g/mol, XLogP of 12.98, 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-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 172527497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).