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

C52H37N — CID 171451879

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

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 171451879) has the molecular formula C52H37N and a molecular weight of 684.93 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
• PubChem CID: 171451879
• Molecular Formula: C52H37N
• Molecular Weight: 684.93 g/mol
• Exact Mass: 684.35
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cccc(-c5ccc6ccccc6c5)c4)cc3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C52H37N/c1-3-11-38(12-4-1)41-23-29-50(30-24-41)53(51-31-25-42(26-32-51)46-18-9-17-45(35-46)39-13-5-2-6-14-39)52-33-27-43(28-34-52)47-19-10-20-48(36-47)49-22-21-40-15-7-8-16-44(40)37-49/h1-37H/i1D,3D,4D,11D,12D,23D,24D,29D,30D
• InChIKey: QIRHLDNVMDGIFQ-IXGVVVPESA-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	684.93
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-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (CID 171451879) is 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cccc(-c5ccc6ccccc6c5)c4)cc3)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is QIRHLDNVMDGIFQ-IXGVVVPESA-N. The full InChI is InChI=1S/C52H37N/c1-3-11-38(12-4-1)41-23-29-50(30-24-41)53(51-31-25-42(26-32-51)46-18-9-17-45(35-46)39-13-5-2-6-14-39)52-33-27-43(28-34-52)47-19-10-20-48(36-47)49-22-21-40-15-7-8-16-44(40)37-49/h1-37H/i1D,3D,4D,11D,12D,23D,24D,29D,30D.

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

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline has a molecular weight of 684.93 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-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).