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

C62H43N — CID 172527560

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

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline (PubChem CID 172527560) has the molecular formula C62H43N and a molecular weight of 806.06 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
• PubChem CID: 172527560
• Molecular Formula: C62H43N
• Molecular Weight: 806.06 g/mol
• Exact Mass: 805.36
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4ccc5ccccc5c4)c3)cc2)c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C62H43N/c1-3-13-44(14-4-1)52-20-11-21-53(41-52)46-27-34-57(35-28-46)63(58-36-29-47(30-37-58)54-22-12-23-55(42-54)56-26-25-45-15-7-8-19-51(45)43-56)59-38-31-49(32-39-59)61-40-33-48-16-9-10-24-60(48)62(61)50-17-5-2-6-18-50/h1-43H/i27D,28D,34D,35D
• InChIKey: UHXNXCLNFFSWLQ-IMKIGWANSA-N
• XLogP: 17.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.06
LogP ≤ 5	17.46
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-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline (CID 172527560) is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4ccc5ccccc5c4)c3)cc2)c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1.

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

The InChIKey is UHXNXCLNFFSWLQ-IMKIGWANSA-N. The full InChI is InChI=1S/C62H43N/c1-3-13-44(14-4-1)52-20-11-21-53(41-52)46-27-34-57(35-28-46)63(58-36-29-47(30-37-58)54-22-12-23-55(42-54)56-26-25-45-15-7-8-19-51(45)43-56)59-38-31-49(32-39-59)61-40-33-48-16-9-10-24-60(48)62(61)50-17-5-2-6-18-50/h1-43H/i27D,28D,34D,35D.

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

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline has a molecular weight of 806.06 g/mol, XLogP of 17.46, 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-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline is sourced from PubChem (CID 172527560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).