4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran

C45H30O — CID 121421222

About 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran

4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran (PubChem CID 121421222) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 121421222
• Molecular Formula: C45H30O
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.23
• IUPAC Name: 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran
• SMILES: CC1(C)c2cc3ccccc3cc2-c2cccc(-c3c4ccccc4c(-c4cccc5c4oc4ccccc45)c4ccccc34)c21
• InChI: InChI=1S/C45H30O/c1-45(2)39-26-28-14-4-3-13-27(28)25-38(39)34-20-11-22-36(43(34)45)41-30-16-5-7-18-32(30)42(33-19-8-6-17-31(33)41)37-23-12-21-35-29-15-9-10-24-40(29)46-44(35)37/h3-26H,1-2H3
• InChIKey: GJBZYQKHJYVRON-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	12.69
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 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran (CID 121421222) is 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran is CC1(C)c2cc3ccccc3cc2-c2cccc(-c3c4ccccc4c(-c4cccc5c4oc4ccccc45)c4ccccc34)c21.

What is the InChIKey of 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran?

The InChIKey is GJBZYQKHJYVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)39-26-28-14-4-3-13-27(28)25-38(39)34-20-11-22-36(43(34)45)41-30-16-5-7-18-32(30)42(33-19-8-6-17-31(33)41)37-23-12-21-35-29-15-9-10-24-40(29)46-44(35)37/h3-26H,1-2H3.

What are the key properties of 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran?

4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 586.73 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 121421222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).