2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline

C57H40N2Si — CID 90050169

About 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline

2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 90050169) has the molecular formula C57H40N2Si and a molecular weight of 781.05 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 90050169
• Molecular Formula: C57H40N2Si
• Molecular Weight: 781.05 g/mol
• Exact Mass: 780.30
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8c(c7)-c7ccccc7[Si]8(c7ccccc7)c7ccccc7)cc6)nc5c4n3)cc21
• InChI: InChI=1S/C57H40N2Si/c1-57(2)49-19-11-9-17-45(49)46-31-27-42(36-50(46)57)52-33-29-40-26-25-39-28-32-51(58-55(39)56(40)59-52)38-23-21-37(22-24-38)41-30-34-54-48(35-41)47-18-10-12-20-53(47)60(54,43-13-5-3-6-14-43)44-15-7-4-8-16-44/h3-36H,1-2H3
• InChIKey: KNHISUVYXUBJQT-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.05
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline (CID 90050169) is 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc8c(c7)-c7ccccc7[Si]8(c7ccccc7)c7ccccc7)cc6)nc5c4n3)cc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline?

The InChIKey is KNHISUVYXUBJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2Si/c1-57(2)49-19-11-9-17-45(49)46-31-27-42(36-50(46)57)52-33-29-40-26-25-39-28-32-51(58-55(39)56(40)59-52)38-23-21-37(22-24-38)41-30-34-54-48(35-41)47-18-10-12-20-53(47)60(54,43-13-5-3-6-14-43)44-15-7-4-8-16-44/h3-36H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline?

2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 781.05 g/mol, XLogP of 11.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-9-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90050169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).