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

C58H41N — CID 172527971

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

2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline (PubChem CID 172527971) has the molecular formula C58H41N and a molecular weight of 760.02 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
• PubChem CID: 172527971
• Molecular Formula: C58H41N
• Molecular Weight: 760.02 g/mol
• Exact Mass: 759.37
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccc4ccccc4c3-c3ccccc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C58H41N/c1-5-15-42(16-6-1)43-25-33-51(34-26-43)59(53-37-29-48(30-38-53)56-40-31-47-21-13-14-24-55(47)58(56)49-22-11-4-12-23-49)52-35-27-44(28-36-52)50-32-39-54(45-17-7-2-8-18-45)57(41-50)46-19-9-3-10-20-46/h1-41H/i27D,28D,29D,30D,35D,36D,37D,38D
• InChIKey: JCWTYOSCNVNFDI-ALLMOPLFSA-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	760.02
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-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline (CID 172527971) is 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccc4ccccc4c3-c3ccccc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)c(-c2ccccc2)c1.

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

The InChIKey is JCWTYOSCNVNFDI-ALLMOPLFSA-N. The full InChI is InChI=1S/C58H41N/c1-5-15-42(16-6-1)43-25-33-51(34-26-43)59(53-37-29-48(30-38-53)56-40-31-47-21-13-14-24-55(47)58(56)49-22-11-4-12-23-49)52-35-27-44(28-36-52)50-32-39-54(45-17-7-2-8-18-45)57(41-50)46-19-9-3-10-20-46/h1-41H/i27D,28D,29D,30D,35D,36D,37D,38D.

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

2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline has a molecular weight of 760.02 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-4-(3,4-diphenylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline is sourced from PubChem (CID 172527971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).