17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C47H32FN3SSi — CID 140952035

About 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 140952035) has the molecular formula C47H32FN3SSi and a molecular weight of 717.95 g/mol. Its IUPAC name is 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
• PubChem CID: 140952035
• Molecular Formula: C47H32FN3SSi
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.21
• IUPAC Name: 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
• SMILES: FC(c1cccc(-c2ccccn2)c1)c1ccc2c(c1)N(c1ccccn1)c1cc3sc4ccccc4c3cc1[Si]2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H32FN3SSi/c48-47(33-15-13-14-32(28-33)39-21-9-11-26-49-39)34-24-25-44-40(29-34)51(46-23-10-12-27-50-46)41-31-43-38(37-20-7-8-22-42(37)52-43)30-45(41)53(44,35-16-3-1-4-17-35)36-18-5-2-6-19-36/h1-31,47H
• InChIKey: KZVONSJFEBTTJM-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.95
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The IUPAC name of 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 140952035) is 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

What is the SMILES notation for 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The canonical SMILES for 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is FC(c1cccc(-c2ccccn2)c1)c1ccc2c(c1)N(c1ccccn1)c1cc3sc4ccccc4c3cc1[Si]2(c1ccccc1)c1ccccc1.

What is the InChIKey of 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

The InChIKey is KZVONSJFEBTTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32FN3SSi/c48-47(33-15-13-14-32(28-33)39-21-9-11-26-49-39)34-24-25-44-40(29-34)51(46-23-10-12-27-50-46)41-31-43-38(37-20-7-8-22-42(37)52-43)30-45(41)53(44,35-16-3-1-4-17-35)36-18-5-2-6-19-36/h1-31,47H.

What are the key properties of 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?

17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 717.95 g/mol, XLogP of 9.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-diphenyl-14-pyridin-2-yl-10-thia-14-aza-21-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 140952035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).