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

C40H24O — CID 166587480

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

1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran (PubChem CID 166587480) has the molecular formula C40H24O and a molecular weight of 543.77 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 166587480
• Molecular Formula: C40H24O
• Molecular Weight: 543.77 g/mol
• Exact Mass: 543.33
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1cc2c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c34)c2c([2H])c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-13-26-25(12-1)24-35(28-15-4-3-14-27(26)28)39-31-18-7-5-16-29(31)38(30-17-6-8-19-32(30)39)34-21-11-23-37-40(34)33-20-9-10-22-36(33)41-37/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: ABQLAPFQQWOBQU-VHSVCVEWSA-N
• XLogP: 11.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.77
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran (CID 166587480) is 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran is [2H]c1cc2c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c34)c2c([2H])c1[2H].

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

The InChIKey is ABQLAPFQQWOBQU-VHSVCVEWSA-N. The full InChI is InChI=1S/C40H24O/c1-2-13-26-25(12-1)24-35(28-15-4-3-14-27(26)28)39-31-18-7-5-16-29(31)38(30-17-6-8-19-32(30)39)34-21-11-23-37-40(34)33-20-9-10-22-36(33)41-37/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,20D,21D,22D,23D,24D.

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

1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 543.77 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7-heptadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 166587480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).