10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C54H46Si3 — CID 91328172

About 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 91328172) has the molecular formula C54H46Si3 and a molecular weight of 779.22 g/mol. Its IUPAC name is 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• PubChem CID: 91328172
• Molecular Formula: C54H46Si3
• Molecular Weight: 779.22 g/mol
• Exact Mass: 778.29
• IUPAC Name: 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• SMILES: C[Si]1(C)c2ccccc2-c2cc3c(-c4ccc5c(c4)-c4ccccc4[Si]54CCCC4)c4ccccc4c(-c4ccc5c(c4)-c4ccccc4[Si]54CCCC4)c3cc21
• InChI: InChI=1S/C54H46Si3/c1-55(2)47-20-8-5-15-37(47)44-33-45-46(34-52(44)55)54(36-24-26-51-43(32-36)39-17-7-10-22-49(39)57(51)29-13-14-30-57)41-19-4-3-18-40(41)53(45)35-23-25-50-42(31-35)38-16-6-9-21-48(38)56(50)27-11-12-28-56/h3-10,15-26,31-34H,11-14,27-30H2,1-2H3
• InChIKey: CWYSEABOZZRZOB-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.22
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The IUPAC name of 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 91328172) is 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

What is the SMILES notation for 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The canonical SMILES for 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is C[Si]1(C)c2ccccc2-c2cc3c(-c4ccc5c(c4)-c4ccccc4[Si]54CCCC4)c4ccccc4c(-c4ccc5c(c4)-c4ccccc4[Si]54CCCC4)c3cc21.

What is the InChIKey of 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The InChIKey is CWYSEABOZZRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46Si3/c1-55(2)47-20-8-5-15-37(47)44-33-45-46(34-52(44)55)54(36-24-26-51-43(32-36)39-17-7-10-22-49(39)57(51)29-13-14-30-57)41-19-4-3-18-40(41)53(45)35-23-25-50-42(31-35)38-16-6-9-21-48(38)56(50)27-11-12-28-56/h3-10,15-26,31-34H,11-14,27-30H2,1-2H3.

What are the key properties of 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 779.22 g/mol, XLogP of 10.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 91328172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).