2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine

C52H33NO — CID 167331237

About 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine

2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine (PubChem CID 167331237) has the molecular formula C52H33NO and a molecular weight of 698.91 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine
• PubChem CID: 167331237
• Molecular Formula: C52H33NO
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.33
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine
• SMILES: [2H]c1c([2H])c(N(c2ccccc2-c2cccc3oc4c5ccccc5ccc4c23)c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1
• InChI: InChI=1S/C52H33NO/c1-4-15-41-36(12-1)23-24-39-33-38(28-31-42(39)41)34-25-29-40(30-26-34)53(48-21-9-14-35-11-2-5-16-43(35)48)49-20-8-7-18-45(49)46-19-10-22-50-51(46)47-32-27-37-13-3-6-17-44(37)52(47)54-50/h1-33H/i2D,5D,9D,11D,14D,16D,21D,25D,26D,29D,30D
• InChIKey: RYVRNYXEJBDXMS-GMQZRLDPSA-N
• XLogP: 15.00
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	15.00
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 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine (CID 167331237) is 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine.

What is the SMILES notation for 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine?

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine is [2H]c1c([2H])c(N(c2ccccc2-c2cccc3oc4c5ccccc5ccc4c23)c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1.

What is the InChIKey of 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine?

The InChIKey is RYVRNYXEJBDXMS-GMQZRLDPSA-N. The full InChI is InChI=1S/C52H33NO/c1-4-15-41-36(12-1)23-24-39-33-38(28-31-42(39)41)34-25-29-40(30-26-34)53(48-21-9-14-35-11-2-5-16-43(35)48)49-20-8-7-18-45(49)46-19-10-22-50-51(46)47-32-27-37-13-3-6-17-44(37)52(47)54-50/h1-33H/i2D,5D,9D,11D,14D,16D,21D,25D,26D,29D,30D.

What are the key properties of 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine?

2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine has a molecular weight of 698.91 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6,7,8-heptadeuterio-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphthalen-1-amine is sourced from PubChem (CID 167331237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).