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

C58H39NO — CID 167331335

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

2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 167331335) has the molecular formula C58H39NO and a molecular weight of 779.04 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• PubChem CID: 167331335
• Molecular Formula: C58H39NO
• Molecular Weight: 779.04 g/mol
• Exact Mass: 778.38
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3cccc(-c4cccc5oc6c7ccccc7ccc6c45)c3)c3c([2H])c([2H])c(-c4ccccc4-c4ccc(-c5ccccc5)cc4)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C58H39NO/c1-3-13-40(14-4-1)42-25-27-45(28-26-42)51-20-9-10-21-52(51)46-31-36-49(37-32-46)59(48-34-29-43(30-35-48)41-15-5-2-6-16-41)50-19-11-18-47(39-50)53-23-12-24-56-57(53)55-38-33-44-17-7-8-22-54(44)58(55)60-56/h1-39H/i2D,5D,6D,15D,16D,29D,30D,31D,32D,34D,35D,36D,37D
• InChIKey: BPJAJOITFHBCQI-PPMCDTSFSA-N
• XLogP: 16.54
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.04
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 167331335) is 2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3cccc(-c4cccc5oc6c7ccccc7ccc6c45)c3)c3c([2H])c([2H])c(-c4ccccc4-c4ccc(-c5ccccc5)cc4)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is BPJAJOITFHBCQI-PPMCDTSFSA-N. The full InChI is InChI=1S/C58H39NO/c1-3-13-40(14-4-1)42-25-27-45(28-26-42)51-20-9-10-21-52(51)46-31-36-49(37-32-46)59(48-34-29-43(30-35-48)41-15-5-2-6-16-41)50-19-11-18-47(39-50)53-23-12-24-56-57(53)55-38-33-44-17-7-8-22-54(44)58(55)60-56/h1-39H/i2D,5D,6D,15D,16D,29D,30D,31D,32D,34D,35D,36D,37D.

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

2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 779.04 g/mol, XLogP of 16.54, 8 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-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 167331335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).