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

C46H28O — CID 153474851

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 153474851) has the molecular formula C46H28O and a molecular weight of 604.78 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 153474851
• Molecular Formula: C46H28O
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5ccc6ccccc6c45)c3)c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-16-33-29(12-1)26-27-30-13-10-22-34(43(30)33)31-14-9-15-32(28-31)44-35-17-3-5-19-37(35)45(38-20-6-4-18-36(38)44)40-23-11-25-42-46(40)39-21-7-8-24-41(39)47-42/h1-28H/i3D,4D,5D,6D,17D,18D,19D,20D
• InChIKey: IAXCNEUCCOTLDZ-LVTYYKMKSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	13.20
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-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran (CID 153474851) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5ccc6ccccc6c45)c3)c2c1[2H].

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

The InChIKey is IAXCNEUCCOTLDZ-LVTYYKMKSA-N. The full InChI is InChI=1S/C46H28O/c1-2-16-33-29(12-1)26-27-30-13-10-22-34(43(30)33)31-14-9-15-32(28-31)44-35-17-3-5-19-37(35)45(38-20-6-4-18-36(38)44)40-23-11-25-42-46(40)39-21-7-8-24-41(39)47-42/h1-28H/i3D,4D,5D,6D,17D,18D,19D,20D.

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 604.78 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenanthren-4-ylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 153474851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).