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

C50H35N — CID 171452169

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

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 171452169) has the molecular formula C50H35N and a molecular weight of 653.86 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
• PubChem CID: 171452169
• Molecular Formula: C50H35N
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.30
• IUPAC Name: 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2cccc(-c3ccc4ccccc4c3)c2)c1[2H]
• InChI: InChI=1S/C50H35N/c1-2-12-36(13-3-1)41-18-8-19-42(32-41)38-28-30-46(31-29-38)51(47-22-9-20-43(34-47)44-27-26-37-14-4-5-16-40(37)33-44)48-23-10-21-45(35-48)50-25-11-17-39-15-6-7-24-49(39)50/h1-35H/i10D,21D,23D,35D
• InChIKey: NPERXRXHGPCUQJ-YRRMZITKSA-N
• XLogP: 14.13
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	14.13
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-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (CID 171452169) is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc(-c3cccc(-c4ccccc4)c3)cc2)c2cccc(-c3ccc4ccccc4c3)c2)c1[2H].

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

The InChIKey is NPERXRXHGPCUQJ-YRRMZITKSA-N. The full InChI is InChI=1S/C50H35N/c1-2-12-36(13-3-1)41-18-8-19-42(32-41)38-28-30-46(31-29-38)51(47-22-9-20-43(34-47)44-27-26-37-14-4-5-16-40(37)33-44)48-23-10-21-45(35-48)50-25-11-17-39-15-6-7-24-49(39)50/h1-35H/i10D,21D,23D,35D.

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

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline has a molecular weight of 653.86 g/mol, XLogP of 14.13, 7 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-1-yl-N-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171452169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).