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

C60H39NO — CID 167330307

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

2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline (PubChem CID 167330307) 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-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
• PubChem CID: 167330307
• 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-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccccc2-c2cccc3oc4c5ccccc5ccc4c23)c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C60H39NO/c1-2-12-40(13-3-1)45-16-10-17-46(38-45)41-26-32-49(33-27-41)61(50-34-28-42(29-35-50)47-31-36-52-48(39-47)25-24-43-14-4-6-18-51(43)52)57-22-9-8-20-54(57)55-21-11-23-58-59(55)56-37-30-44-15-5-7-19-53(44)60(56)62-58/h1-39H/i26D,27D,28D,29D,32D,33D,34D,35D
• InChIKey: JPNVCDVIOYKSQD-FAEFDFKZSA-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-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline (CID 167330307) is 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccccc2-c2cccc3oc4c5ccccc5ccc4c23)c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)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-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline?

The InChIKey is JPNVCDVIOYKSQD-FAEFDFKZSA-N. The full InChI is InChI=1S/C60H39NO/c1-2-12-40(13-3-1)45-16-10-17-46(38-45)41-26-32-49(33-27-41)61(50-34-28-42(29-35-50)47-31-36-52-48(39-47)25-24-43-14-4-6-18-51(43)52)57-22-9-8-20-54(57)55-21-11-23-58-59(55)56-37-30-44-15-5-7-19-53(44)60(56)62-58/h1-39H/i26D,27D,28D,29D,32D,33D,34D,35D.

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

2,3,5,6-tetradeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]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-phenanthren-2-yl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 167330307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).