1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran

C56H40O — CID 59196193

About 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran

1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran (PubChem CID 59196193) has the molecular formula C56H40O and a molecular weight of 728.94 g/mol. Its IUPAC name is 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 59196193
• Molecular Formula: C56H40O
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.31
• IUPAC Name: 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5cccc6oc7ccccc7c56)c5ccccc5c(-c5cccc6c5-c5ccccc5C6(C)C)c4c3)cc21
• InChI: InChI=1S/C56H40O/c1-55(2)46-23-11-8-18-40(46)53-42(20-13-24-47(53)55)52-38-17-6-5-16-37(38)51(43-21-14-26-50-54(43)41-19-9-12-25-49(41)57-50)39-30-28-33(31-44(39)52)34-27-29-36-35-15-7-10-22-45(35)56(3,4)48(36)32-34/h5-32H,1-4H3
• InChIKey: GYGOANCXSNNIMT-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	15.51
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-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran (CID 59196193) is 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5cccc6oc7ccccc7c56)c5ccccc5c(-c5cccc6c5-c5ccccc5C6(C)C)c4c3)cc21.

What is the InChIKey of 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran?

The InChIKey is GYGOANCXSNNIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40O/c1-55(2)46-23-11-8-18-40(46)53-42(20-13-24-47(53)55)52-38-17-6-5-16-37(38)51(43-21-14-26-50-54(43)41-19-9-12-25-49(41)57-50)39-30-28-33(31-44(39)52)34-27-29-36-35-15-7-10-22-45(35)56(3,4)48(36)32-34/h5-32H,1-4H3.

What are the key properties of 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran?

1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 728.94 g/mol, XLogP of 15.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 59196193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).