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

C56H39N — CID 172527741

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

2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline (PubChem CID 172527741) has the molecular formula C56H39N and a molecular weight of 729.96 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
• PubChem CID: 172527741
• Molecular Formula: C56H39N
• Molecular Weight: 729.96 g/mol
• Exact Mass: 729.33
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C56H39N/c1-3-12-40(13-4-1)48-19-11-20-49(38-48)42-24-31-51(32-25-42)57(52-33-26-43(27-34-52)50-23-22-41-14-7-8-18-47(41)39-50)53-35-28-46(29-36-53)56-54-21-10-9-17-45(54)30-37-55(56)44-15-5-2-6-16-44/h1-39H/i24D,25D,31D,32D
• InChIKey: UBFPSJZMRHSIMT-QBGJTLHASA-N
• XLogP: 15.80
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.96
LogP ≤ 5	15.80
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-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline (CID 172527741) is 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1.

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

The InChIKey is UBFPSJZMRHSIMT-QBGJTLHASA-N. The full InChI is InChI=1S/C56H39N/c1-3-12-40(13-4-1)48-19-11-20-49(38-48)42-24-31-51(32-25-42)57(52-33-26-43(27-34-52)50-23-22-41-14-7-8-18-47(41)39-50)53-35-28-46(29-36-53)56-54-21-10-9-17-45(54)30-37-55(56)44-15-5-2-6-16-44/h1-39H/i24D,25D,31D,32D.

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

2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline has a molecular weight of 729.96 g/mol, XLogP of 15.80, 8 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-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline is sourced from PubChem (CID 172527741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).