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

C46H33N — CID 172527160

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

2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline (PubChem CID 172527160) has the molecular formula C46H33N and a molecular weight of 607.83 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
• PubChem CID: 172527160
• Molecular Formula: C46H33N
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.31
• IUPAC Name: 2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccccc2)c2c([2H])c([2H])c(-c3ccc4ccccc4c3-c3ccccc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C46H33N/c1-4-12-34(13-5-1)35-20-22-36(23-21-35)37-24-29-42(30-25-37)47(41-17-8-3-9-18-41)43-31-26-39(27-32-43)45-33-28-38-14-10-11-19-44(38)46(45)40-15-6-2-7-16-40/h1-33H/i24D,25D,26D,27D,29D,30D,31D,32D
• InChIKey: DDDKIGJJLAKNFZ-TVWALIPGSA-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	607.83
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline (CID 172527160) is 2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccccc2)c2c([2H])c([2H])c(-c3ccc4ccccc4c3-c3ccccc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1.

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

The InChIKey is DDDKIGJJLAKNFZ-TVWALIPGSA-N. The full InChI is InChI=1S/C46H33N/c1-4-12-34(13-5-1)35-20-22-36(23-21-35)37-24-29-42(30-25-37)47(41-17-8-3-9-18-41)43-31-26-39(27-32-43)45-33-28-38-14-10-11-19-44(38)46(45)40-15-6-2-7-16-40/h1-33H/i24D,25D,26D,27D,29D,30D,31D,32D.

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

2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline has a molecular weight of 607.83 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 2,3,5,6-tetradeuterio-N-phenyl-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]aniline is sourced from PubChem (CID 172527160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).