6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran

C44H26O2 — CID 176745405

About 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran

6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176745405) has the molecular formula C44H26O2 and a molecular weight of 599.77 g/mol. Its IUPAC name is 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran
• PubChem CID: 176745405
• Molecular Formula: C44H26O2
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.27
• IUPAC Name: 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran
• SMILES: [2H]c1cc2c(-c3c4cc([2H])c([2H])c([2H])c4c(-c4cccc5oc6c7cc(-c8ccccc8)oc7ccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c([2H])c1[2H]
• InChI: InChI=1S/C44H26O2/c1-2-13-28(14-3-1)40-26-37-38(45-40)25-24-36-43-35(22-11-23-39(43)46-44(36)37)42-33-19-8-6-17-31(33)41(32-18-7-9-20-34(32)42)30-21-10-15-27-12-4-5-16-29(27)30/h1-26H/i4D,5D,6D,7D,8D,9D,10D,12D,15D,17D,19D,20D,21D
• InChIKey: FKELYWWQECQSCT-JQEOXPRKSA-N
• XLogP: 12.79
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran?

The IUPAC name of 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran (CID 176745405) is 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran.

What is the SMILES notation for 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran?

The canonical SMILES for 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran is [2H]c1cc2c(-c3c4cc([2H])c([2H])c([2H])c4c(-c4cccc5oc6c7cc(-c8ccccc8)oc7ccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c([2H])c1[2H].

What is the InChIKey of 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran?

The InChIKey is FKELYWWQECQSCT-JQEOXPRKSA-N. The full InChI is InChI=1S/C44H26O2/c1-2-13-28(14-3-1)40-26-37-38(45-40)25-24-36-43-35(22-11-23-39(43)46-44(36)37)42-33-19-8-6-17-31(33)41(32-18-7-9-20-34(32)42)30-21-10-15-27-12-4-5-16-29(27)30/h1-26H/i4D,5D,6D,7D,8D,9D,10D,12D,15D,17D,19D,20D,21D.

What are the key properties of 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran?

6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran has a molecular weight of 599.77 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1,2,3,4,6,7,8-heptadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176745405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).