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

C52H37N — CID 171451451

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 171451451) has the molecular formula C52H37N and a molecular weight of 679.90 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 171451451
• Molecular Formula: C52H37N
• Molecular Weight: 679.90 g/mol
• Exact Mass: 679.32
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2cccc(-c3ccc4ccccc4c3)c2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C52H37N/c1-3-11-38(12-4-1)41-21-23-42(24-22-41)43-27-31-50(32-28-43)53(52-20-10-19-48(37-52)49-26-25-40-15-7-8-16-45(40)36-49)51-33-29-44(30-34-51)47-18-9-17-46(35-47)39-13-5-2-6-14-39/h1-37H/i29D,30D,33D,34D
• InChIKey: CVXFDLMTCFTIMH-GNIDCVBDSA-N
• XLogP: 14.64
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.90
LogP ≤ 5	14.64
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-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 171451451) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2cccc(-c3ccc4ccccc4c3)c2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1.

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

The InChIKey is CVXFDLMTCFTIMH-GNIDCVBDSA-N. The full InChI is InChI=1S/C52H37N/c1-3-11-38(12-4-1)41-21-23-42(24-22-41)43-27-31-50(32-28-43)53(52-20-10-19-48(37-52)49-26-25-40-15-7-8-16-45(40)36-49)51-33-29-44(30-34-51)47-18-9-17-46(35-47)39-13-5-2-6-14-39/h1-37H/i29D,30D,33D,34D.

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 679.90 g/mol, XLogP of 14.64, 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-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).