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

C40H24O — CID 153474890

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran (PubChem CID 153474890) has the molecular formula C40H24O and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 153474890
• Molecular Formula: C40H24O
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.29
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[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/i1D,2D,3D,4D,5D,6D,7D,8D,11D,12D,13D,14D,16D,17D,18D,19D,23D
• InChIKey: DGQSHUDJGQUOJV-ORUJGJKLSA-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	537.73
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 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran (CID 153474890) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[2H].

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

The InChIKey is DGQSHUDJGQUOJV-ORUJGJKLSA-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/i1D,2D,3D,4D,5D,6D,7D,8D,11D,12D,13D,14D,16D,17D,18D,19D,23D.

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 537.73 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 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 153474890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).