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

C55H37NSSi — CID 177278025

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

10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene] (PubChem CID 177278025) has the molecular formula C55H37NSSi and a molecular weight of 772.06 g/mol. Its IUPAC name is 10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene].

Molecular Properties

• Compound Name: 10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene]
• PubChem CID: 177278025
• Molecular Formula: C55H37NSSi
• Molecular Weight: 772.06 g/mol
• Exact Mass: 771.24
• IUPAC Name: 10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene]
• SMILES: Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6Sc6c5ccc5ccccc65)c5ccccc54)cc31)c1cc(C)ccc1-2
• InChI: InChI=1S/C55H37NSSi/c1-34-23-27-40-41-28-24-35(2)32-52(41)58(51(40)31-34)50-22-12-5-15-39(50)42-29-26-37(33-53(42)58)56-47-19-9-6-16-43(47)55(44-17-7-10-20-48(44)56)45-18-8-11-21-49(45)57-54-38-14-4-3-13-36(38)25-30-46(54)55/h3-33H,1-2H3
• InChIKey: WLUZLBHNJFXDEC-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.06
LogP ≤ 5	11.43
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'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene]?

The IUPAC name of 10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene] (CID 177278025) is 10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene].

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

The canonical SMILES for 10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene] is Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6Sc6c5ccc5ccccc65)c5ccccc54)cc31)c1cc(C)ccc1-2.

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

The InChIKey is WLUZLBHNJFXDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37NSSi/c1-34-23-27-40-41-28-24-35(2)32-52(41)58(51(40)31-34)50-22-12-5-15-39(50)42-29-26-37(33-53(42)58)56-47-19-9-6-16-43(47)55(44-17-7-10-20-48(44)56)45-18-8-11-21-49(45)57-54-38-14-4-3-13-36(38)25-30-46(54)55/h3-33H,1-2H3.

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

10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene] has a molecular weight of 772.06 g/mol, XLogP of 11.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene] is sourced from PubChem (CID 177278025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).