2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline

C60H39NO — CID 176810450

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

2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline (PubChem CID 176810450) has the molecular formula C60H39NO and a molecular weight of 794.00 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline
• PubChem CID: 176810450
• Molecular Formula: C60H39NO
• Molecular Weight: 794.00 g/mol
• Exact Mass: 793.33
• IUPAC Name: 2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4cccc5c4ccc4ccccc45)cc3)cc2)c2ccc(-c3cccc4ccccc34)cc2)c([2H])c([2H])c1-c1cccc2oc3ccccc3c12
• InChI: InChI=1S/C60H39NO/c1-3-13-50-42(10-1)12-7-16-51(50)45-28-35-48(36-29-45)61(49-37-30-46(31-38-49)54-18-9-21-59-60(54)57-15-5-6-20-58(57)62-59)47-33-26-41(27-34-47)40-22-24-44(25-23-40)53-17-8-19-55-52-14-4-2-11-43(52)32-39-56(53)55/h1-39H/i30D,31D,37D,38D
• InChIKey: JFYCCDKGNMHGOW-WEMNJEEZSA-N
• XLogP: 17.18
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.00
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline (CID 176810450) is 2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4cccc5c4ccc4ccccc45)cc3)cc2)c2ccc(-c3cccc4ccccc34)cc2)c([2H])c([2H])c1-c1cccc2oc3ccccc3c12.

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

The InChIKey is JFYCCDKGNMHGOW-WEMNJEEZSA-N. The full InChI is InChI=1S/C60H39NO/c1-3-13-50-42(10-1)12-7-16-51(50)45-28-35-48(36-29-45)61(49-37-30-46(31-38-49)54-18-9-21-59-60(54)57-15-5-6-20-58(57)62-59)47-33-26-41(27-34-47)40-22-24-44(25-23-40)53-17-8-19-55-52-14-4-2-11-43(52)32-39-56(53)55/h1-39H/i30D,31D,37D,38D.

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

2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline has a molecular weight of 794.00 g/mol, XLogP of 17.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-4-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenanthren-1-ylphenyl)phenyl]aniline is sourced from PubChem (CID 176810450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).