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

C60H39NO — CID 167331330

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

2,3,5,6-tetradeuterio-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline (PubChem CID 167331330) has the molecular formula C60H39NO and a molecular weight of 807.08 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
• PubChem CID: 167331330
• Molecular Formula: C60H39NO
• Molecular Weight: 807.08 g/mol
• Exact Mass: 806.41
• IUPAC Name: 2,3,5,6-tetradeuterio-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)cc4)c4c([2H])c([2H])c(-c5cc6ccccc6c6ccccc56)c([2H])c4[2H])c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C60H39NO/c1-2-11-40(12-3-1)41-21-23-42(24-22-41)43-25-32-48(33-26-43)61(50-36-29-46(30-37-50)57-39-47-14-5-6-15-51(47)54-17-8-9-18-55(54)57)49-34-27-45(28-35-49)52-19-10-20-58-59(52)56-38-31-44-13-4-7-16-53(44)60(56)62-58/h1-39H/i1D,2D,3D,11D,12D,21D,22D,23D,24D,25D,26D,29D,30D,32D,33D,36D,37D
• InChIKey: HBDQKLCPFBBJDF-IBOIXCKCSA-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	807.08
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-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline (CID 167331330) is 2,3,5,6-tetradeuterio-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)cc4)c4c([2H])c([2H])c(-c5cc6ccccc6c6ccccc56)c([2H])c4[2H])c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is HBDQKLCPFBBJDF-IBOIXCKCSA-N. The full InChI is InChI=1S/C60H39NO/c1-2-11-40(12-3-1)41-21-23-42(24-22-41)43-25-32-48(33-26-43)61(50-36-29-46(30-37-50)57-39-47-14-5-6-15-51(47)54-17-8-9-18-55(54)57)49-34-27-45(28-35-49)52-19-10-20-58-59(52)56-38-31-44-13-4-7-16-53(44)60(56)62-58/h1-39H/i1D,2D,3D,11D,12D,21D,22D,23D,24D,25D,26D,29D,30D,32D,33D,36D,37D.

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

2,3,5,6-tetradeuterio-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline has a molecular weight of 807.08 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-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-9-yl-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 167331330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).