[3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane

C49H37N3SSi — CID 140951942

About [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane

[3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane (PubChem CID 140951942) has the molecular formula C49H37N3SSi and a molecular weight of 728.01 g/mol. Its IUPAC name is [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane.

Molecular Properties

• Compound Name: [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
• PubChem CID: 140951942
• Molecular Formula: C49H37N3SSi
• Molecular Weight: 728.01 g/mol
• Exact Mass: 727.25
• IUPAC Name: [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
• SMILES: CC1(C)c2ccccc2Sc2c1cnc1c2c2ccccc2n1-c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccccn3)c2)c1
• InChI: InChI=1S/C49H37N3SSi/c1-49(2)41-26-10-12-29-45(41)53-47-42(49)33-51-48-46(47)40-25-9-11-28-44(40)52(48)35-18-16-24-39(32-35)54(36-19-5-3-6-20-36,37-21-7-4-8-22-37)38-23-15-17-34(31-38)43-27-13-14-30-50-43/h3-33H,1-2H3
• InChIKey: VINCTUDWSGRTES-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.01
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane?

The IUPAC name of [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane (CID 140951942) is [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane.

What is the SMILES notation for [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane?

The canonical SMILES for [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane is CC1(C)c2ccccc2Sc2c1cnc1c2c2ccccc2n1-c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3ccccn3)c2)c1.

What is the InChIKey of [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane?

The InChIKey is VINCTUDWSGRTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3SSi/c1-49(2)41-26-10-12-29-45(41)53-47-42(49)33-51-48-46(47)40-25-9-11-28-44(40)52(48)35-18-16-24-39(32-35)54(36-19-5-3-6-20-36,37-21-7-4-8-22-37)38-23-15-17-34(31-38)43-27-13-14-30-50-43/h3-33H,1-2H3.

What are the key properties of [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane?

[3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane has a molecular weight of 728.01 g/mol, XLogP of 9.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane is sourced from PubChem (CID 140951942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).