14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C36H22FNS — CID 129254567

IUPAC14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C36H22FNS/c37-29-22-25(23-11-3-1-4-12-23)21-28(24-13-5-2-6-14-24)36(29)38-30-17-9-7-15-26(30)34-31(38)19-20-33-35(34)27-16-8-10-18-32(27)39-33/h1-22H
InChIKeyFCLUPTCUKLMSCG-UHFFFAOYSA-N
MW519.64 g/mol
LogP10.62
Rot. Bonds3

About 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 129254567) has the molecular formula C36H22FNS and a molecular weight of 519.64 g/mol. Its IUPAC name is 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID129254567
Molecular FormulaC36H22FNS
Molecular Weight519.64 g/mol
Exact Mass519.15
IUPAC Name14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C36H22FNS/c37-29-22-25(23-11-3-1-4-12-23)21-28(24-13-5-2-6-14-24)36(29)38-30-17-9-7-15-26(30)34-31(38)19-20-33-35(34)27-16-8-10-18-32(27)39-33/h1-22H
InChIKeyFCLUPTCUKLMSCG-UHFFFAOYSA-N
XLogP10.62
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 129254567) is 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1-n1c2ccccc2c2c3c(ccc21)sc1ccccc13.
What is the InChIKey of 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is FCLUPTCUKLMSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22FNS/c37-29-22-25(23-11-3-1-4-12-23)21-28(24-13-5-2-6-14-24)36(29)38-30-17-9-7-15-26(30)34-31(38)19-20-33-35(34)27-16-8-10-18-32(27)39-33/h1-22H.
What are the key properties of 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 519.64 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-fluoro-4,6-diphenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 129254567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).