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

C64H45N — CID 172527823

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

2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline (PubChem CID 172527823) has the molecular formula C64H45N and a molecular weight of 835.11 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline
• PubChem CID: 172527823
• Molecular Formula: C64H45N
• Molecular Weight: 835.11 g/mol
• Exact Mass: 834.40
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2-c2ccccc2)c([2H])c([2H])c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C64H45N/c1-6-18-46(19-7-1)54-35-41-63(62(45-54)50-24-12-4-13-25-50)65(59-38-32-52(33-39-59)61-40-34-51-26-16-17-29-60(51)64(61)53-27-14-5-15-28-53)58-36-30-49(31-37-58)57-43-55(47-20-8-2-9-21-47)42-56(44-57)48-22-10-3-11-23-48/h1-45H/i30D,31D,35D,36D,37D,41D,45D
• InChIKey: HEHGGKMCKPOLAJ-HRFOUXHSSA-N
• XLogP: 17.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.11
LogP ≤ 5	17.98
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-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline (CID 172527823) is 2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2-c2ccccc2)c([2H])c([2H])c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

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

The InChIKey is HEHGGKMCKPOLAJ-HRFOUXHSSA-N. The full InChI is InChI=1S/C64H45N/c1-6-18-46(19-7-1)54-35-41-63(62(45-54)50-24-12-4-13-25-50)65(59-38-32-52(33-39-59)61-40-34-51-26-16-17-29-60(51)64(61)53-27-14-5-15-28-53)58-36-30-49(31-37-58)57-43-55(47-20-8-2-9-21-47)42-56(44-57)48-22-10-3-11-23-48/h1-45H/i30D,31D,35D,36D,37D,41D,45D.

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

2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline has a molecular weight of 835.11 g/mol, XLogP of 17.98, 10 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-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline is sourced from PubChem (CID 172527823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).