1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran

C40H24O — CID 153474907

About 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran

1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran (PubChem CID 153474907) has the molecular formula C40H24O and a molecular weight of 535.72 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
• PubChem CID: 153474907
• Molecular Formula: C40H24O
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.28
• IUPAC Name: 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5cc6ccccc6c6ccccc56)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c32)c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-12-27-25(11-1)23-36(29-14-4-3-13-28(27)29)40-33-18-7-5-16-31(33)39(32-17-6-8-19-34(32)40)26-21-22-38-35(24-26)30-15-9-10-20-37(30)41-38/h1-24H/i5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D,21D,22D,24D
• InChIKey: DGQSHUDJGQUOJV-SUYAUWQASA-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	535.72
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 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran (CID 153474907) is 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran.

What is the SMILES notation for 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran?

The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5cc6ccccc6c6ccccc56)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c32)c1[2H].

What is the InChIKey of 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran?

The InChIKey is DGQSHUDJGQUOJV-SUYAUWQASA-N. The full InChI is InChI=1S/C40H24O/c1-2-12-27-25(11-1)23-36(29-14-4-3-13-28(27)29)40-33-18-7-5-16-31(33)39(32-17-6-8-19-34(32)40)26-21-22-38-35(24-26)30-15-9-10-20-37(30)41-38/h1-24H/i5D,6D,7D,8D,9D,10D,15D,16D,17D,18D,19D,20D,21D,22D,24D.

What are the key properties of 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran?

1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran has a molecular weight of 535.72 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 1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-9-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 153474907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).