5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C36H25BSSi — CID 162507263

About 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 162507263) has the molecular formula C36H25BSSi and a molecular weight of 528.56 g/mol. Its IUPAC name is 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 162507263
• Molecular Formula: C36H25BSSi
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.15
• IUPAC Name: 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2ccc3c(c2)Sc2cccc4c2B3c2ccccc2[Si]4(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H25BSSi/c1-4-13-26(14-5-1)27-23-24-30-33(25-27)38-32-20-12-22-35-36(32)37(30)31-19-10-11-21-34(31)39(35,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-25H
• InChIKey: UIUXZDXHHJQOCS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 162507263) is 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(-c2ccc3c(c2)Sc2cccc4c2B3c2ccccc2[Si]4(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is UIUXZDXHHJQOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BSSi/c1-4-13-26(14-5-1)27-23-24-30-33(25-27)38-32-20-12-22-35-36(32)37(30)31-19-10-11-21-34(31)39(35,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-25H.

What are the key properties of 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 528.56 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,14-triphenyl-8-thia-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 162507263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).