3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

C47H32FN3SSi — CID 140953364

IUPAC3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ncccc3c3ccc4c(c32)[Si](c2ccccc2)(c2ccccc2)c2ccccc2S4)c1
InChIInChI=1S/C47H32FN3SSi/c48-44(33-15-11-14-32(30-33)40-23-9-10-28-49-40)34-16-12-17-35(31-34)51-45-38(39-22-13-29-50-47(39)51)26-27-42-46(45)53(36-18-3-1-4-19-36,37-20-5-2-6-21-37)43-25-8-7-24-41(43)52-42/h1-31,44H
InChIKeyZWLFUBQIWARAEH-UHFFFAOYSA-N
MW717.95 g/mol
LogP9.14
Rot. Bonds6

About 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (PubChem CID 140953364) has the molecular formula C47H32FN3SSi and a molecular weight of 717.95 g/mol. Its IUPAC name is 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
PubChem CID140953364
Molecular FormulaC47H32FN3SSi
Molecular Weight717.95 g/mol
Exact Mass717.21
IUPAC Name3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ncccc3c3ccc4c(c32)[Si](c2ccccc2)(c2ccccc2)c2ccccc2S4)c1
InChIInChI=1S/C47H32FN3SSi/c48-44(33-15-11-14-32(30-33)40-23-9-10-28-49-40)34-16-12-17-35(31-34)51-45-38(39-22-13-29-50-47(39)51)26-27-42-46(45)53(36-18-3-1-4-19-36,37-20-5-2-6-21-37)43-25-8-7-24-41(43)52-42/h1-31,44H
InChIKeyZWLFUBQIWARAEH-UHFFFAOYSA-N
XLogP9.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.95
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

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CID 90195053
17-Fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 145025190
Ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3lambda4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene
CID 154692963
10-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-pyridin-4-ylphenyl]-2-(fluoromethyl)-1-[(Z)-prop-1-enyl]thieno[3,2-a]carbazole
CID 156552109
1-[3-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-6-carbazol-9-yl-9,9-dimethyl-[1]benzosilolo[2,3-c]pyridine
CID 163900954
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]-5-phenylpyridin-2-amine
CID 169073737
3-(3-Ethyl-5-methylphenyl)-6-[3-ethyl-5-(trifluoromethyl)phenyl]-9-[2-(1,8-naphthyridin-4-yl)phenyl]carbazole
CID 170283623
16-Fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 140770332
21-[3-[Fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-3,14,14-triphenyl-3,19,21-triaza-14-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
CID 140951399
7-[Fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-5-pyridin-2-ylthiochromeno[3,2-c]carbazole
CID 140951474
10-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole
CID 140951495
21-[3-[Fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-diphenyl-9-thia-19,21-diaza-14-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 140951499

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The IUPAC name of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (CID 140953364) is 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.
What is the SMILES notation for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The canonical SMILES for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is FC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ncccc3c3ccc4c(c32)[Si](c2ccccc2)(c2ccccc2)c2ccccc2S4)c1.
What is the InChIKey of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The InChIKey is ZWLFUBQIWARAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32FN3SSi/c48-44(33-15-11-14-32(30-33)40-23-9-10-28-49-40)34-16-12-17-35(31-34)51-45-38(39-22-13-29-50-47(39)51)26-27-42-46(45)53(36-18-3-1-4-19-36,37-20-5-2-6-21-37)43-25-8-7-24-41(43)52-42/h1-31,44H.
What are the key properties of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-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 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-diphenyl-14-thia-3,5-diaza-21-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140953364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).