2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline

C54H37N — CID 171450906

About 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline (PubChem CID 171450906) has the molecular formula C54H37N and a molecular weight of 707.95 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
• PubChem CID: 171450906
• Molecular Formula: C54H37N
• Molecular Weight: 707.95 g/mol
• Exact Mass: 707.34
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C54H37N/c1-2-9-38(10-3-1)40-17-19-41(20-18-40)42-25-30-50(31-26-42)55(52-15-8-14-46(37-52)48-23-21-39-11-4-5-13-45(39)35-48)51-32-27-43(28-33-51)47-29-34-54-49(36-47)24-22-44-12-6-7-16-53(44)54/h1-37H/i25D,26D,27D,28D,30D,31D,32D,33D
• InChIKey: GSQAFENKSDDALU-ZTZIYFLJSA-N
• XLogP: 15.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.95
LogP ≤ 5	15.28
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-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline (CID 171450906) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline is [2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1.

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

The InChIKey is GSQAFENKSDDALU-ZTZIYFLJSA-N. The full InChI is InChI=1S/C54H37N/c1-2-9-38(10-3-1)40-17-19-41(20-18-40)42-25-30-50(31-26-42)55(52-15-8-14-46(37-52)48-23-21-39-11-4-5-13-45(39)35-48)51-32-27-43(28-33-51)47-29-34-54-49(36-47)24-22-44-12-6-7-16-53(44)54/h1-37H/i25D,26D,27D,28D,30D,31D,32D,33D.

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline has a molecular weight of 707.95 g/mol, XLogP of 15.28, 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-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 171450906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).