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

C56H39N — CID 172527136

About 2,3,5,6-tetradeuterio-N-[4-(3-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-(3-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172527136) 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-(3-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-(3-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 172527136
• Molecular Formula: C56H39N
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.36
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(3-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(-c4cccc(-c5cccc6ccccc56)c4)cc3)c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C56H39N/c1-3-13-40(14-4-1)41-25-32-49(33-26-41)57(50-34-27-42(28-35-50)47-20-11-21-48(39-47)53-24-12-19-43-17-7-9-22-52(43)53)51-36-29-46(30-37-51)56-54-23-10-8-18-45(54)31-38-55(56)44-15-5-2-6-16-44/h1-39H/i1D,3D,4D,13D,14D,25D,26D,32D,33D
• InChIKey: ZHJYJPSRTGXOPR-MNSHXYAASA-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-(3-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-(3-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172527136) is 2,3,5,6-tetradeuterio-N-[4-(3-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-(3-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-(3-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(-c4cccc(-c5cccc6ccccc56)c4)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-(3-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

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

What are the key properties of 2,3,5,6-tetradeuterio-N-[4-(3-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-(3-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-(3-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172527136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).