5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C31H22SSi — CID 148679241

About 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 148679241) has the molecular formula C31H22SSi and a molecular weight of 454.67 g/mol. Its IUPAC name is 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• PubChem CID: 148679241
• Molecular Formula: C31H22SSi
• Molecular Weight: 454.67 g/mol
• Exact Mass: 454.12
• IUPAC Name: 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• SMILES: Cc1ccc2c(c1)-c1c(ccc3c1sc1ccccc13)[Si]2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H22SSi/c1-21-16-18-28-26(20-21)30-29(19-17-25-24-14-8-9-15-27(24)32-31(25)30)33(28,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-20H,1H3
• InChIKey: NRGLHJBBSPGZII-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.67
LogP ≤ 5	5.72
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-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The IUPAC name of 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 148679241) is 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

What is the SMILES notation for 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The canonical SMILES for 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is Cc1ccc2c(c1)-c1c(ccc3c1sc1ccccc13)[Si]2(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The InChIKey is NRGLHJBBSPGZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22SSi/c1-21-16-18-28-26(20-21)30-29(19-17-25-24-14-8-9-15-27(24)32-31(25)30)33(28,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-20H,1H3.

What are the key properties of 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 454.67 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-9,9-diphenyl-20-thia-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 148679241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).