14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]

C57H37NSSi — CID 177277973

About 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]

14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene] (PubChem CID 177277973) has the molecular formula C57H37NSSi and a molecular weight of 796.08 g/mol. Its IUPAC name is 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene].

Molecular Properties

• Compound Name: 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]
• PubChem CID: 177277973
• Molecular Formula: C57H37NSSi
• Molecular Weight: 796.08 g/mol
• Exact Mass: 795.24
• IUPAC Name: 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]
• SMILES: Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5cc6c(cc54)sc4ccccc46)cc31)c1cc(C)ccc1-2
• InChI: InChI=1S/C57H37NSSi/c1-34-23-26-41-42-27-24-35(2)30-55(42)60(54(41)29-34)53-22-12-6-16-40(53)43-28-25-36(31-56(43)60)58-49-20-10-9-19-47(49)57(45-17-7-3-13-37(45)38-14-4-8-18-46(38)57)48-32-44-39-15-5-11-21-51(39)59-52(44)33-50(48)58/h3-33H,1-2H3
• InChIKey: WLQKXYYIVXFQQA-UHFFFAOYSA-N
• XLogP: 12.16
• 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	796.08
LogP ≤ 5	12.16
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 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]?

The IUPAC name of 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene] (CID 177277973) is 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene].

What is the SMILES notation for 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]?

The canonical SMILES for 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene] is Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6-c6ccccc65)c5cc6c(cc54)sc4ccccc46)cc31)c1cc(C)ccc1-2.

What is the InChIKey of 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]?

The InChIKey is WLQKXYYIVXFQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NSSi/c1-34-23-26-41-42-27-24-35(2)30-55(42)60(54(41)29-34)53-22-12-6-16-40(53)43-28-25-36(31-56(43)60)58-49-20-10-9-19-47(49)57(45-17-7-3-13-37(45)38-14-4-8-18-46(38)57)48-32-44-39-15-5-11-21-51(39)59-52(44)33-50(48)58/h3-33H,1-2H3.

What are the key properties of 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]?

14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene] has a molecular weight of 796.08 g/mol, XLogP of 12.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene] is sourced from PubChem (CID 177277973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).