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

C57H37NOSSi — CID 177278421

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

21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene] (PubChem CID 177278421) has the molecular formula C57H37NOSSi and a molecular weight of 812.08 g/mol. Its IUPAC name is 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene].

Molecular Properties

• Compound Name: 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene]
• PubChem CID: 177278421
• Molecular Formula: C57H37NOSSi
• Molecular Weight: 812.08 g/mol
• Exact Mass: 811.24
• IUPAC Name: 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene]
• SMILES: Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6Sc6ccccc65)c5cc6oc7ccccc7c6cc54)cc31)c1cc(C)ccc1-2
• InChI: InChI=1S/C57H37NOSSi/c1-34-23-26-39-40-27-24-35(2)30-55(40)61(54(39)29-34)53-22-12-4-14-38(53)41-28-25-36(31-56(41)61)58-47-18-8-5-15-43(47)57(44-16-6-10-20-51(44)60-52-21-11-7-17-45(52)57)46-33-50-42(32-48(46)58)37-13-3-9-19-49(37)59-50/h3-33H,1-2H3
• InChIKey: OKGBKHWVYGCXAY-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.08
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene] (CID 177278421) is 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene].

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

The canonical SMILES for 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene] is Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6Sc6ccccc65)c5cc6oc7ccccc7c6cc54)cc31)c1cc(C)ccc1-2.

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

The InChIKey is OKGBKHWVYGCXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NOSSi/c1-34-23-26-39-40-27-24-35(2)30-55(40)61(54(39)29-34)53-22-12-4-14-38(53)41-28-25-36(31-56(41)61)58-47-18-8-5-15-43(47)57(44-16-6-10-20-51(44)60-52-21-11-7-17-45(52)57)46-33-50-42(32-48(46)58)37-13-3-9-19-49(37)59-50/h3-33H,1-2H3.

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

21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene] has a molecular weight of 812.08 g/mol, XLogP of 12.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene] is sourced from PubChem (CID 177278421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).