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[6,5-b][1]benzofuran

C44H26O2 — CID 176744478

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[6,5-b][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[6,5-b][1]benzofuran (PubChem CID 176744478) 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[6,5-b][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[6,5-b][1]benzofuran
• PubChem CID: 176744478
• 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[6,5-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5oc6cc7oc(-c8ccccc8)cc7cc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C44H26O2/c1-2-12-28(13-3-1)39-25-31-24-37-41(26-40(31)46-39)45-38-20-10-19-36(44(37)38)43-34-17-8-6-15-32(34)42(33-16-7-9-18-35(33)43)30-22-21-27-11-4-5-14-29(27)23-30/h1-26H/i4D,5D,6D,7D,8D,9D,11D,14D,15D,16D,17D,18D,21D,22D,23D
• InChIKey: PMRDZGQZIOALME-RIDSMOJOSA-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[6,5-b][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[6,5-b][1]benzofuran (CID 176744478) 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[6,5-b][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[6,5-b][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[6,5-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5oc6cc7oc(-c8ccccc8)cc7cc6c45)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[6,5-b][1]benzofuran?

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

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[6,5-b][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[6,5-b][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[6,5-b][1]benzofuran is sourced from PubChem (CID 176744478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).