5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran

C44H26O2 — CID 176743916

About 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran (PubChem CID 176743916) has the molecular formula C44H26O2 and a molecular weight of 601.78 g/mol. Its IUPAC name is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran.

Molecular Properties

• Compound Name: 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran
• PubChem CID: 176743916
• Molecular Formula: C44H26O2
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.29
• IUPAC Name: 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cc5oc(-c6ccccc6)cc5c5oc6ccccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C44H26O2/c1-2-13-28(14-3-1)39-25-36-40(45-39)26-37(43-35-20-10-11-21-38(35)46-44(36)43)42-33-18-8-6-16-31(33)41(32-17-7-9-19-34(32)42)30-23-22-27-12-4-5-15-29(27)24-30/h1-26H/i4D,5D,6D,7D,8D,9D,12D,15D,16D,17D,18D,19D,22D,23D,24D
• InChIKey: ULEOSLFQIOUYKH-GYGAQZLESA-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	601.78
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 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran?

The IUPAC name of 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran (CID 176743916) is 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran.

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

The canonical SMILES for 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cc5oc(-c6ccccc6)cc5c5oc6ccccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

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

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

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran has a molecular weight of 601.78 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 5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[2,3-e][1]benzofuran is sourced from PubChem (CID 176743916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).