9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

C47H32FN3SSi — CID 140954729

About 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140954729) has the molecular formula C47H32FN3SSi and a molecular weight of 717.95 g/mol. Its IUPAC name is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
• PubChem CID: 140954729
• Molecular Formula: C47H32FN3SSi
• Molecular Weight: 717.95 g/mol
• Exact Mass: 717.21
• IUPAC Name: 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
• SMILES: FC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ccccc3c3c4c(cnc32)[Si](c2ccccc2)(c2ccccc2)c2ccccc2S4)c1
• InChI: InChI=1S/C47H32FN3SSi/c48-45(33-16-13-15-32(29-33)39-24-11-12-28-49-39)34-17-14-18-35(30-34)51-40-25-8-7-23-38(40)44-46-43(31-50-47(44)51)53(36-19-3-1-4-20-36,37-21-5-2-6-22-37)42-27-10-9-26-41(42)52-46/h1-31,45H
• InChIKey: ZALBDTBEUOXBJK-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 30.71 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	9.14
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 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

The IUPAC name of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140954729) is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

What is the SMILES notation for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

The canonical SMILES for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is FC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ccccc3c3c4c(cnc32)[Si](c2ccccc2)(c2ccccc2)c2ccccc2S4)c1.

What is the InChIKey of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

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

What are the key properties of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 717.95 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-21-thia-9,11-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140954729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).