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

C58H41N — CID 172526934

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

2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline (PubChem CID 172526934) has the molecular formula C58H41N and a molecular weight of 761.03 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
• PubChem CID: 172526934
• Molecular Formula: C58H41N
• Molecular Weight: 761.03 g/mol
• Exact Mass: 760.38
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3ccc(-c4ccc5ccccc5c4-c4ccccc4)cc3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C58H41N/c1-5-15-42(16-6-1)45-25-32-53(33-26-45)59(55-36-29-48(30-37-55)57-38-31-47-21-13-14-24-56(47)58(57)49-22-11-4-12-23-49)54-34-27-46(28-35-54)52-40-50(43-17-7-2-8-18-43)39-51(41-52)44-19-9-3-10-20-44/h1-41H/i1D,5D,6D,15D,16D,25D,26D,32D,33D
• InChIKey: NAOYPSGEXSXGOB-AYYRQQIMSA-N
• XLogP: 16.31
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.03
LogP ≤ 5	16.31
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-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline (CID 172526934) is 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3ccc(-c4ccc5ccccc5c4-c4ccccc4)cc3)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is NAOYPSGEXSXGOB-AYYRQQIMSA-N. The full InChI is InChI=1S/C58H41N/c1-5-15-42(16-6-1)45-25-32-53(33-26-45)59(55-36-29-48(30-37-55)57-38-31-47-21-13-14-24-56(47)58(57)49-22-11-4-12-23-49)54-34-27-46(28-35-54)52-40-50(43-17-7-2-8-18-43)39-51(41-52)44-19-9-3-10-20-44/h1-41H/i1D,5D,6D,15D,16D,25D,26D,32D,33D.

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

2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline has a molecular weight of 761.03 g/mol, XLogP of 16.31, 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-(3,5-diphenylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline is sourced from PubChem (CID 172526934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).