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

C60H43NSSi — CID 177278278

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

21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene] (PubChem CID 177278278) has the molecular formula C60H43NSSi and a molecular weight of 838.16 g/mol. Its IUPAC name is 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene].

Molecular Properties

• Compound Name: 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene]
• PubChem CID: 177278278
• Molecular Formula: C60H43NSSi
• Molecular Weight: 838.16 g/mol
• Exact Mass: 837.29
• IUPAC Name: 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene]
• SMILES: Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6cc7sc8ccccc8c7cc64)c4ccccc4C(C)(C)c4ccccc45)cc31)c1cc(C)ccc1-2
• InChI: InChI=1S/C60H43NSSi/c1-36-25-28-41-42-29-26-37(2)32-57(42)63(56(41)31-36)55-24-14-6-16-40(55)43-30-27-38(33-58(43)63)61-51-22-12-11-21-49(51)60(50-35-54-44(34-52(50)61)39-15-5-13-23-53(39)62-54)47-19-9-7-17-45(47)59(3,4)46-18-8-10-20-48(46)60/h5-35H,1-4H3
• InChIKey: PJYURAZHPAGAID-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.16
LogP ≤ 5	12.81
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 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene]?

The IUPAC name of 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene] (CID 177278278) is 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene].

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

The canonical SMILES for 21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene] is Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6cc7sc8ccccc8c7cc64)c4ccccc4C(C)(C)c4ccccc45)cc31)c1cc(C)ccc1-2.

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

The InChIKey is PJYURAZHPAGAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43NSSi/c1-36-25-28-41-42-29-26-37(2)32-57(42)63(56(41)31-36)55-24-14-6-16-40(55)43-30-27-38(33-58(43)63)61-51-22-12-11-21-49(51)60(50-35-54-44(34-52(50)61)39-15-5-13-23-53(39)62-54)47-19-9-7-17-45(47)59(3,4)46-18-8-10-20-48(46)60/h5-35H,1-4H3.

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

21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene] has a molecular weight of 838.16 g/mol, XLogP of 12.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 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)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene] is sourced from PubChem (CID 177278278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).