14-(3',7'-ditert-butyl-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'-xanthene]

C63H49NOSSi — CID 177278092

About 14-(3',7'-ditert-butyl-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'-xanthene]

14-(3',7'-ditert-butyl-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'-xanthene] (PubChem CID 177278092) has the molecular formula C63H49NOSSi and a molecular weight of 896.24 g/mol. Its IUPAC name is 14-(3',7'-ditert-butyl-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'-xanthene].

Molecular Properties

• Compound Name: 14-(3',7'-ditert-butyl-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'-xanthene]
• PubChem CID: 177278092
• Molecular Formula: C63H49NOSSi
• Molecular Weight: 896.24 g/mol
• Exact Mass: 895.33
• IUPAC Name: 14-(3',7'-ditert-butyl-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'-xanthene]
• SMILES: CC(C)(C)c1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6Oc6ccccc65)c5cc6c(cc54)sc4ccccc46)cc31)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C63H49NOSSi/c1-61(2,3)38-27-30-43-44-31-28-39(62(4,5)6)34-59(44)67(58(43)33-38)57-26-16-8-18-42(57)45-32-29-40(35-60(45)67)64-51-22-12-9-19-47(51)63(48-20-10-13-23-53(48)65-54-24-14-11-21-49(54)63)50-36-46-41-17-7-15-25-55(41)66-56(46)37-52(50)64/h7-37H,1-6H3
• InChIKey: WQGUBEMUAFPHCA-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.24
LogP ≤ 5	14.26
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 14-(3',7'-ditert-butyl-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'-xanthene]?

The IUPAC name of 14-(3',7'-ditert-butyl-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'-xanthene] (CID 177278092) is 14-(3',7'-ditert-butyl-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'-xanthene].

What is the SMILES notation for 14-(3',7'-ditert-butyl-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'-xanthene]?

The canonical SMILES for 14-(3',7'-ditert-butyl-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'-xanthene] is CC(C)(C)c1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6ccccc6Oc6ccccc65)c5cc6c(cc54)sc4ccccc46)cc31)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 14-(3',7'-ditert-butyl-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'-xanthene]?

The InChIKey is WQGUBEMUAFPHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49NOSSi/c1-61(2,3)38-27-30-43-44-31-28-39(62(4,5)6)34-59(44)67(58(43)33-38)57-26-16-8-18-42(57)45-32-29-40(35-60(45)67)64-51-22-12-9-19-47(51)63(48-20-10-13-23-53(48)65-54-24-14-11-21-49(54)63)50-36-46-41-17-7-15-25-55(41)66-56(46)37-52(50)64/h7-37H,1-6H3.

What are the key properties of 14-(3',7'-ditert-butyl-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'-xanthene]?

14-(3',7'-ditert-butyl-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'-xanthene] has a molecular weight of 896.24 g/mol, XLogP of 14.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3',7'-ditert-butyl-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'-xanthene] is sourced from PubChem (CID 177278092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).