2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline

C52H35N — CID 171451704

About 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline

2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline (PubChem CID 171451704) has the molecular formula C52H35N and a molecular weight of 681.91 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 171451704
• Molecular Formula: C52H35N
• Molecular Weight: 681.91 g/mol
• Exact Mass: 681.33
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C52H35N/c1-2-13-36(14-3-1)37-25-29-42(30-26-37)53(43-31-27-38(28-32-43)51-34-40-15-4-6-19-45(40)47-21-8-10-23-49(47)51)44-18-12-17-39(33-44)52-35-41-16-5-7-20-46(41)48-22-9-11-24-50(48)52/h1-35H/i25D,26D,27D,28D,29D,30D,31D,32D
• InChIKey: ZIYXQGZEKYMRAB-MBQXCPDVSA-N
• XLogP: 14.77
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.91
LogP ≤ 5	14.77
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-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline (CID 171451704) is 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline is [2H]c1c([2H])c(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1.

What is the InChIKey of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?

The InChIKey is ZIYXQGZEKYMRAB-MBQXCPDVSA-N. The full InChI is InChI=1S/C52H35N/c1-2-13-36(14-3-1)37-25-29-42(30-26-37)53(43-31-27-38(28-32-43)51-34-40-15-4-6-19-45(40)47-21-8-10-23-49(47)51)44-18-12-17-39(33-44)52-35-41-16-5-7-20-46(41)48-22-9-11-24-50(48)52/h1-35H/i25D,26D,27D,28D,29D,30D,31D,32D.

What are the key properties of 2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?

2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline has a molecular weight of 681.91 g/mol, XLogP of 14.77, 6 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-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 171451704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).