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

C52H37N — CID 171452941

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

2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 171452941) has the molecular formula C52H37N and a molecular weight of 679.90 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
• PubChem CID: 171452941
• Molecular Formula: C52H37N
• Molecular Weight: 679.90 g/mol
• Exact Mass: 679.32
• IUPAC Name: 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(-c2ccc3ccccc3c2)c([2H])c(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2ccccc2-c2ccc(-c3ccccc3)cc2)c1[2H]
• InChI: InChI=1S/C52H37N/c1-3-13-38(14-4-1)41-25-28-43(29-26-41)51-23-9-10-24-52(51)53(50-22-12-21-47(37-50)48-30-27-40-17-7-8-18-44(40)36-48)49-33-31-42(32-34-49)46-20-11-19-45(35-46)39-15-5-2-6-16-39/h1-37H/i12D,21D,22D,37D
• InChIKey: SZJVAUPJYREVEN-OTOXOMIOSA-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 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline (CID 171452941) is 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(-c2ccc3ccccc3c2)c([2H])c(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2ccccc2-c2ccc(-c3ccccc3)cc2)c1[2H].

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

The InChIKey is SZJVAUPJYREVEN-OTOXOMIOSA-N. The full InChI is InChI=1S/C52H37N/c1-3-13-38(14-4-1)41-25-28-43(29-26-41)51-23-9-10-24-52(51)53(50-22-12-21-47(37-50)48-30-27-40-17-7-8-18-44(40)36-48)49-33-31-42(32-34-49)46-20-11-19-45(35-46)39-15-5-2-6-16-39/h1-37H/i12D,21D,22D,37D.

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

2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-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 2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171452941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).