2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline

C60H39NO — CID 167331165

About 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline

2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline (PubChem CID 167331165) has the molecular formula C60H39NO and a molecular weight of 798.03 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 167331165
• Molecular Formula: C60H39NO
• Molecular Weight: 798.03 g/mol
• Exact Mass: 797.35
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccccc2-c2cccc3oc4c5ccccc5ccc4c23)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C60H39NO/c1-2-14-40(15-3-1)44-18-12-19-45(38-44)41-28-33-47(34-29-41)61(48-35-30-43(31-36-48)56-39-46-17-5-6-20-49(46)51-22-8-9-23-52(51)56)57-26-11-10-24-53(57)54-25-13-27-58-59(54)55-37-32-42-16-4-7-21-50(42)60(55)62-58/h1-39H/i28D,29D,30D,31D,33D,34D,35D,36D
• InChIKey: VVQBVUBUDVWOIB-VDWRIMRFSA-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	798.03
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-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline (CID 167331165) is 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline is [2H]c1c([2H])c(N(c2ccccc2-c2cccc3oc4c5ccccc5ccc4c23)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?

The InChIKey is VVQBVUBUDVWOIB-VDWRIMRFSA-N. The full InChI is InChI=1S/C60H39NO/c1-2-14-40(15-3-1)44-18-12-19-45(38-44)41-28-33-47(34-29-41)61(48-35-30-43(31-36-48)56-39-46-17-5-6-20-49(46)51-22-8-9-23-52(51)56)57-26-11-10-24-53(57)54-25-13-27-58-59(54)55-37-32-42-16-4-7-21-50(42)60(55)62-58/h1-39H/i28D,29D,30D,31D,33D,34D,35D,36D.

What are the key properties of 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline?

2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline has a molecular weight of 798.03 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-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 167331165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).