[3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane

C61H44N4SSi2 — CID 140953984

About [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane

[3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane (PubChem CID 140953984) has the molecular formula C61H44N4SSi2 and a molecular weight of 921.29 g/mol. Its IUPAC name is [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
• PubChem CID: 140953984
• Molecular Formula: C61H44N4SSi2
• Molecular Weight: 921.29 g/mol
• Exact Mass: 920.28
• IUPAC Name: [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane
• SMILES: Cn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(N4c5ccc6sc7ccccc7c6c5[Si](c5ccccc5)(c5ccccc5)c5cccnc54)c3)c2)nc2ccccc21
• InChI: InChI=1S/C61H44N4SSi2/c1-64-53-35-16-15-34-52(53)63-60(64)43-21-18-31-49(41-43)67(45-23-6-2-7-24-45,46-25-8-3-9-26-46)50-32-19-22-44(42-50)65-54-38-39-56-58(51-33-14-17-36-55(51)66-56)59(54)68(47-27-10-4-11-28-47,48-29-12-5-13-30-48)57-37-20-40-62-61(57)65/h2-42H,1H3
• InChIKey: RJKPNQYXQVASHQ-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.29
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane?

The IUPAC name of [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane (CID 140953984) is [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane.

What is the SMILES notation for [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane?

The canonical SMILES for [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane is Cn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(N4c5ccc6sc7ccccc7c6c5[Si](c5ccccc5)(c5ccccc5)c5cccnc54)c3)c2)nc2ccccc21.

What is the InChIKey of [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane?

The InChIKey is RJKPNQYXQVASHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N4SSi2/c1-64-53-35-16-15-34-52(53)63-60(64)43-21-18-31-49(41-43)67(45-23-6-2-7-24-45,46-25-8-3-9-26-46)50-32-19-22-44(42-50)65-54-38-39-56-58(51-33-14-17-36-55(51)66-56)59(54)68(47-27-10-4-11-28-47,48-29-12-5-13-30-48)57-37-20-40-62-61(57)65/h2-42H,1H3.

What are the key properties of [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane?

[3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane has a molecular weight of 921.29 g/mol, XLogP of 9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(21,21-diphenyl-9-thia-14,16-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]-[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenylsilane is sourced from PubChem (CID 140953984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).