10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]

C57H47NSSi — CID 177278333

About 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]

10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene] (PubChem CID 177278333) has the molecular formula C57H47NSSi and a molecular weight of 806.16 g/mol. Its IUPAC name is 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]
• PubChem CID: 177278333
• Molecular Formula: C57H47NSSi
• Molecular Weight: 806.16 g/mol
• Exact Mass: 805.32
• IUPAC Name: 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]
• SMILES: CC(C)(C)c1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6Sc6ccccc65)c5ccccc54)cc31)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C57H47NSSi/c1-55(2,3)36-27-30-40-41-31-28-37(56(4,5)6)34-53(41)60(52(40)33-36)51-26-16-7-17-39(51)42-32-29-38(35-54(42)60)58-47-22-12-8-18-43(47)57(44-19-9-13-23-48(44)58)45-20-10-14-24-49(45)59-50-25-15-11-21-46(50)57/h7-35H,1-6H3
• InChIKey: SPHHAMHAEGCXQL-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.16
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]?

The IUPAC name of 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene] (CID 177278333) is 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene].

What is the SMILES notation for 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]?

The canonical SMILES for 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene] is CC(C)(C)c1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6Sc6ccccc65)c5ccccc54)cc31)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]?

The InChIKey is SPHHAMHAEGCXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47NSSi/c1-55(2,3)36-27-30-40-41-31-28-37(56(4,5)6)34-53(41)60(52(40)33-36)51-26-16-7-17-39(51)42-32-29-38(35-54(42)60)58-47-22-12-8-18-43(47)57(44-19-9-13-23-48(44)58)45-20-10-14-24-49(45)59-50-25-15-11-21-46(50)57/h7-35H,1-6H3.

What are the key properties of 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]?

10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene] has a molecular weight of 806.16 g/mol, XLogP of 12.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene] is sourced from PubChem (CID 177278333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).