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

C46H33N — CID 171451876

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

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 171451876) has the molecular formula C46H33N and a molecular weight of 612.86 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• PubChem CID: 171451876
• Molecular Formula: C46H33N
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.34
• IUPAC Name: 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3c([2H])c([2H])c([2H])c(-c4cccc5ccccc45)c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H33N/c1-3-12-34(13-4-1)36-24-28-42(29-25-36)47(44-21-10-20-41(33-44)46-23-11-17-38-16-7-8-22-45(38)46)43-30-26-37(27-31-43)40-19-9-18-39(32-40)35-14-5-2-6-15-35/h1-33H/i1D,3D,4D,10D,12D,13D,20D,21D,24D,25D,28D,29D,33D
• InChIKey: HGROLWYNBOLBTN-WWTFDBEZSA-N
• XLogP: 12.98
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	12.98
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-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The IUPAC name of 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 171451876) is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3c([2H])c([2H])c([2H])c(-c4cccc5ccccc45)c3[2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is HGROLWYNBOLBTN-WWTFDBEZSA-N. The full InChI is InChI=1S/C46H33N/c1-3-12-34(13-4-1)36-24-28-42(29-25-36)47(44-21-10-20-41(33-44)46-23-11-17-38-16-7-8-22-45(38)46)43-30-26-37(27-31-43)40-19-9-18-39(32-40)35-14-5-2-6-15-35/h1-33H/i1D,3D,4D,10D,12D,13D,20D,21D,24D,25D,28D,29D,33D.

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

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 612.86 g/mol, XLogP of 12.98, 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-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 171451876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).