6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran

C54H34O — CID 164787467

About 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran

6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran (PubChem CID 164787467) has the molecular formula C54H34O and a molecular weight of 709.93 g/mol. Its IUPAC name is 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran.

Molecular Properties

• Compound Name: 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran
• PubChem CID: 164787467
• Molecular Formula: C54H34O
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.33
• IUPAC Name: 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4c(-c5c6ccccc6c(-c6cccc(-c7ccc8ccccc8c7)c6)c6c([2H])c([2H])c([2H])c([2H])c56)c(-c5ccccc5)oc4c3)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C54H34O/c1-2-15-37(16-3-1)54-53(49-30-29-43(34-50(49)55-54)42-28-26-36-14-5-7-18-39(36)32-42)52-47-23-10-8-21-45(47)51(46-22-9-11-24-48(46)52)44-20-12-19-40(33-44)41-27-25-35-13-4-6-17-38(35)31-41/h1-34H/i5D,7D,8D,10D,14D,18D,21D,23D,26D,28D,32D
• InChIKey: AJSIGFVHARZDGX-UTVFWEIESA-N
• XLogP: 15.38
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran?

The IUPAC name of 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran (CID 164787467) is 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran.

What is the SMILES notation for 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran?

The canonical SMILES for 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4c(-c5c6ccccc6c(-c6cccc(-c7ccc8ccccc8c7)c6)c6c([2H])c([2H])c([2H])c([2H])c56)c(-c5ccccc5)oc4c3)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran?

The InChIKey is AJSIGFVHARZDGX-UTVFWEIESA-N. The full InChI is InChI=1S/C54H34O/c1-2-15-37(16-3-1)54-53(49-30-29-43(34-50(49)55-54)42-28-26-36-14-5-7-18-39(36)32-42)52-47-23-10-8-21-45(47)51(46-22-9-11-24-48(46)52)44-20-12-19-40(33-44)41-27-25-35-13-4-6-17-38(35)31-41/h1-34H/i5D,7D,8D,10D,14D,18D,21D,23D,26D,28D,32D.

What are the key properties of 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran?

6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran has a molecular weight of 709.93 g/mol, XLogP of 15.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-phenyl-3-[1,2,3,4-tetradeuterio-10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-1-benzofuran is sourced from PubChem (CID 164787467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).