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

C56H39N — CID 172527428

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

2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172527428) has the molecular formula C56H39N and a molecular weight of 734.99 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 172527428
• Molecular Formula: C56H39N
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.36
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)cc3)c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C56H39N/c1-3-12-40(13-4-1)42-26-33-49(34-27-42)57(50-35-28-43(29-36-50)41-22-24-47(25-23-41)53-21-11-18-44-16-7-9-19-52(44)53)51-37-30-48(31-38-51)56-54-20-10-8-17-46(54)32-39-55(56)45-14-5-2-6-15-45/h1-39H/i1D,3D,4D,12D,13D,26D,27D,33D,34D
• InChIKey: CWMPCHXQOPWRPQ-JXDTVDBASA-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	734.99
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-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172527428) is 2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)cc3)c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is CWMPCHXQOPWRPQ-JXDTVDBASA-N. The full InChI is InChI=1S/C56H39N/c1-3-12-40(13-4-1)42-26-33-49(34-27-42)57(50-35-28-43(29-36-50)41-22-24-47(25-23-41)53-21-11-18-44-16-7-9-19-52(44)53)51-37-30-48(31-38-51)56-54-20-10-8-17-46(54)32-39-55(56)45-14-5-2-6-15-45/h1-39H/i1D,3D,4D,12D,13D,26D,27D,33D,34D.

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

2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 734.99 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-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172527428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).