1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran

C32H20O — CID 167406451

About 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran

1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran (PubChem CID 167406451) has the molecular formula C32H20O and a molecular weight of 434.60 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 167406451
• Molecular Formula: C32H20O
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.24
• IUPAC Name: 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1cc2c(-c3cc([2H])c([2H])c([2H])c3)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c2cc1[2H]
• InChI: InChI=1S/C32H20O/c1-2-10-21(11-3-1)31-24-13-4-6-15-26(24)32(27-16-7-5-14-25(27)31)22-18-19-30-28(20-22)23-12-8-9-17-29(23)33-30/h1-20H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,17D,18D,19D,20D
• InChIKey: IDGRUXUQFTUJOT-QYTXMIQASA-N
• XLogP: 9.23
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.60
LogP ≤ 5	9.23
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 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran (CID 167406451) is 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran is [2H]c1cc2c(-c3cc([2H])c([2H])c([2H])c3)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c2cc1[2H].

What is the InChIKey of 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran?

The InChIKey is IDGRUXUQFTUJOT-QYTXMIQASA-N. The full InChI is InChI=1S/C32H20O/c1-2-10-21(11-3-1)31-24-13-4-6-15-26(24)32(27-16-7-5-14-25(27)31)22-18-19-30-28(20-22)23-12-8-9-17-29(23)33-30/h1-20H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,17D,18D,19D,20D.

What are the key properties of 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran?

1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 434.60 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167406451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).