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

C47H32O — CID 153474759

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 153474759) has the molecular formula C47H32O and a molecular weight of 620.82 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 153474759
• Molecular Formula: C47H32O
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.30
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5c4-c4ccccc4C5(C)C)c3)c2c1[2H]
• InChI: InChI=1S/C47H32O/c1-47(2)39-24-9-7-20-36(39)45-31(22-12-25-40(45)47)29-14-11-15-30(28-29)43-32-16-3-5-18-34(32)44(35-19-6-4-17-33(35)43)38-23-13-27-42-46(38)37-21-8-10-26-41(37)48-42/h3-28H,1-2H3/i3D,4D,5D,6D,16D,17D,18D,19D
• InChIKey: GHAAFPUZIRGOKS-DDTVYPKLSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
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'}

Frequently Asked Questions

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

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran (CID 153474759) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5c4-c4ccccc4C5(C)C)c3)c2c1[2H].

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

The InChIKey is GHAAFPUZIRGOKS-DDTVYPKLSA-N. The full InChI is InChI=1S/C47H32O/c1-47(2)39-24-9-7-20-36(39)45-31(22-12-25-40(45)47)29-14-11-15-30(28-29)43-32-16-3-5-18-34(32)44(35-19-6-4-17-33(35)43)38-23-13-27-42-46(38)37-21-8-10-26-41(37)48-42/h3-28H,1-2H3/i3D,4D,5D,6D,16D,17D,18D,19D.

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 620.82 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-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 153474759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).