4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole

C77H54Si2 — CID 158405050

About 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole

4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole (PubChem CID 158405050) has the molecular formula C77H54Si2 and a molecular weight of 1035.45 g/mol. Its IUPAC name is 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole.

Molecular Properties

• Compound Name: 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole
• PubChem CID: 158405050
• Molecular Formula: C77H54Si2
• Molecular Weight: 1035.45 g/mol
• Exact Mass: 1034.38
• IUPAC Name: 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole
• SMILES: CC1(C)c2ccccc2-c2c(-c3c4cccc(-c5cccc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)c4cc4c(-c5cccc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)cccc34)cccc21
• InChI: InChI=1S/C77H54Si2/c1-77(2)69-46-18-15-36-65(69)74-66(45-25-47-70(74)77)73-59-39-21-37-55(61-41-23-43-63-57-34-16-19-48-71(57)78(75(61)63,51-26-7-3-8-27-51)52-28-9-4-10-29-52)67(59)50-68-56(38-22-40-60(68)73)62-42-24-44-64-58-35-17-20-49-72(58)79(76(62)64,53-30-11-5-12-31-53)54-32-13-6-14-33-54/h3-50H,1-2H3
• InChIKey: JQNMXQROGQNGCU-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.45
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole?

The IUPAC name of 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole (CID 158405050) is 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole.

What is the SMILES notation for 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole?

The canonical SMILES for 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole is CC1(C)c2ccccc2-c2c(-c3c4cccc(-c5cccc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)c4cc4c(-c5cccc6c5[Si](c5ccccc5)(c5ccccc5)c5ccccc5-6)cccc34)cccc21.

What is the InChIKey of 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole?

The InChIKey is JQNMXQROGQNGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H54Si2/c1-77(2)69-46-18-15-36-65(69)74-66(45-25-47-70(74)77)73-59-39-21-37-55(61-41-23-43-63-57-34-16-19-48-71(57)78(75(61)63,51-26-7-3-8-27-51)52-28-9-4-10-29-52)67(59)50-68-56(38-22-40-60(68)73)62-42-24-44-64-58-35-17-20-49-72(58)79(76(62)64,53-30-11-5-12-31-53)54-32-13-6-14-33-54/h3-50H,1-2H3.

What are the key properties of 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole?

4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole has a molecular weight of 1035.45 g/mol, XLogP of 14.02, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(9,9-dimethylfluoren-4-yl)-8-(5,5-diphenylbenzo[b][1]benzosilol-4-yl)anthracen-1-yl]-5,5-diphenylbenzo[b][1]benzosilole is sourced from PubChem (CID 158405050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).