2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline

C66H45N — CID 172527754

About 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline

2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172527754) has the molecular formula C66H45N and a molecular weight of 860.14 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 172527754
• Molecular Formula: C66H45N
• Molecular Weight: 860.14 g/mol
• Exact Mass: 859.41
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H45N/c1-4-16-47(17-5-1)59-42-35-53(44-64(59)49-20-8-3-9-21-49)46-28-36-55(37-29-46)67(56-38-30-51(31-39-56)65-45-54-23-11-12-24-58(54)62-26-14-15-27-63(62)65)57-40-32-52(33-41-57)66-60-25-13-10-22-50(60)34-43-61(66)48-18-6-2-7-19-48/h1-45H/i28D,29D,32D,33D,36D,37D,40D,41D
• InChIKey: FZXMSKHMDBYETG-JZLJWIDBSA-N
• XLogP: 18.62
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.14
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172527754) is 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The InChIKey is FZXMSKHMDBYETG-JZLJWIDBSA-N. The full InChI is InChI=1S/C66H45N/c1-4-16-47(17-5-1)59-42-35-53(44-64(59)49-20-8-3-9-21-49)46-28-36-55(37-29-46)67(56-38-30-51(31-39-56)65-45-54-23-11-12-24-58(54)62-26-14-15-27-63(62)65)57-40-32-52(33-41-57)66-60-25-13-10-22-50(60)34-43-61(66)48-18-6-2-7-19-48/h1-45H/i28D,29D,32D,33D,36D,37D,40D,41D.

What are the key properties of 2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 860.14 g/mol, XLogP of 18.62, 9 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-4-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172527754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).