2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline

C56H37N — CID 171451836

About 2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline

2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 171451836) has the molecular formula C56H37N and a molecular weight of 727.94 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 171451836
• Molecular Formula: C56H37N
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.32
• IUPAC Name: 2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c([2H])c([2H])c1-c1cccc2ccccc12
• InChI: InChI=1S/C56H37N/c1-4-19-47-38(13-1)16-12-26-48(47)39-27-31-44(32-28-39)57(45-33-29-40(30-34-45)55-36-42-14-2-5-20-49(42)51-22-7-9-24-53(51)55)46-18-11-17-41(35-46)56-37-43-15-3-6-21-50(43)52-23-8-10-25-54(52)56/h1-37H/i27D,28D,31D,32D
• InChIKey: CQIWJWOGELUTAX-UXAFZMSYSA-N
• XLogP: 15.92
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	15.92
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-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (CID 171451836) is 2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)c([2H])c([2H])c1-c1cccc2ccccc12.

What is the InChIKey of 2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The InChIKey is CQIWJWOGELUTAX-UXAFZMSYSA-N. The full InChI is InChI=1S/C56H37N/c1-4-19-47-38(13-1)16-12-26-48(47)39-27-31-44(32-28-39)57(45-33-29-40(30-34-45)55-36-42-14-2-5-20-49(42)51-22-7-9-24-53(51)55)46-18-11-17-41(35-46)56-37-43-15-3-6-21-50(43)52-23-8-10-25-54(52)56/h1-37H/i27D,28D,31D,32D.

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

2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 727.94 g/mol, XLogP of 15.92, 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-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 171451836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).