18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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

C50H35FN4SSi — CID 140953384

IUPAC18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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
SMILESCn1c(-c2cccc(C(F)c3ccc4c(c3)N(c3ccccn3)c3c(ccc5c3sc3ccccc35)[Si]4(c3ccccc3)c3ccccc3)c2)nc2ccccc21
InChIInChI=1S/C50H35FN4SSi/c1-54-41-23-10-9-22-40(41)53-50(54)35-16-14-15-33(31-35)47(51)34-26-28-44-42(32-34)55(46-25-12-13-30-52-46)48-45(29-27-39-38-21-8-11-24-43(38)56-49(39)48)57(44,36-17-4-2-5-18-36)37-19-6-3-7-20-37/h2-32,47H,1H3
InChIKeyGWYOCBLGJHJESL-UHFFFAOYSA-N
MW771.01 g/mol
LogP10.22
Rot. Bonds6

About 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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

18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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 (PubChem CID 140953384) has the molecular formula C50H35FN4SSi and a molecular weight of 771.01 g/mol. Its IUPAC name is 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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.

Molecular Properties

Compound Name18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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
PubChem CID140953384
Molecular FormulaC50H35FN4SSi
Molecular Weight771.01 g/mol
Exact Mass770.23
IUPAC Name18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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
SMILESCn1c(-c2cccc(C(F)c3ccc4c(c3)N(c3ccccn3)c3c(ccc5c3sc3ccccc35)[Si]4(c3ccccc3)c3ccccc3)c2)nc2ccccc21
InChIInChI=1S/C50H35FN4SSi/c1-54-41-23-10-9-22-40(41)53-50(54)35-16-14-15-33(31-35)47(51)34-26-28-44-42(32-34)55(46-25-12-13-30-52-46)48-45(29-27-39-38-21-8-11-24-43(38)56-49(39)48)57(44,36-17-4-2-5-18-36)37-19-6-3-7-20-37/h2-32,47H,1H3
InChIKeyGWYOCBLGJHJESL-UHFFFAOYSA-N
XLogP10.22
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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 with MolForge

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Related Compounds

2-[[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 14013470
(8S)-N-methyl-N-[[1-[[(3S)-1-(2-thienylmethyl)-3-piperidyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11554865
3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
8-Fluoro-4-[(2-thiophen-3-ylimidazo[4,5-b]pyrazin-3-yl)methyl]quinoline
CID 90884664
3-(1-Benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
CID 129131680
6-(1-Phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]pyridin-3-yl]carbazole-3-carbonitrile
CID 134343622
4-[10-[4-(2,6-Difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389065
3-Isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
CID 140850527
6-[1-[5-(1-Benzothiophen-2-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-7-fluoroquinoline
CID 141370260
7-Fluoro-6-[1-(5-thiophen-3-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 141370294
6-[1-[5-(1-Benzothiophen-3-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-7-fluoroquinoline
CID 141370307

Frequently Asked Questions

What is the IUPAC name of 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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?
The IUPAC name of 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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 140953384) is 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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.
What is the SMILES notation for 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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?
The canonical SMILES for 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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 is Cn1c(-c2cccc(C(F)c3ccc4c(c3)N(c3ccccn3)c3c(ccc5c3sc3ccccc35)[Si]4(c3ccccc3)c3ccccc3)c2)nc2ccccc21.
What is the InChIKey of 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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?
The InChIKey is GWYOCBLGJHJESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35FN4SSi/c1-54-41-23-10-9-22-40(41)53-50(54)35-16-14-15-33(31-35)47(51)34-26-28-44-42(32-34)55(46-25-12-13-30-52-46)48-45(29-27-39-38-21-8-11-24-43(38)56-49(39)48)57(44,36-17-4-2-5-18-36)37-19-6-3-7-20-37/h2-32,47H,1H3.
What are the key properties of 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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?
18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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 has a molecular weight of 771.01 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14,14-diphenyl-21-pyridin-2-yl-3-thia-21-aza-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 is sourced from PubChem (CID 140953384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).