14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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

C57H32F6N2S2 — CID 139552722

IUPAC14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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
SMILESCc1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C57H32F6N2S2/c1-31-50(32-14-2-8-20-38(32)56(58,59)60)44(64-40-22-10-4-16-34(40)52-42(64)26-28-48-54(52)36-18-6-12-24-46(36)66-48)30-45(51(31)33-15-3-9-21-39(33)57(61,62)63)65-41-23-11-5-17-35(41)53-43(65)27-29-49-55(53)37-19-7-13-25-47(37)67-49/h2-30H,1H3
InChIKeyGNYDMGSVPLGPNA-UHFFFAOYSA-N
MW923.02 g/mol
LogP18.30
Rot. Bonds4

About 14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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 139552722) has the molecular formula C57H32F6N2S2 and a molecular weight of 923.02 g/mol. Its IUPAC name is 14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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 CID139552722
Molecular FormulaC57H32F6N2S2
Molecular Weight923.02 g/mol
Exact Mass922.19
IUPAC Name14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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
SMILESCc1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C57H32F6N2S2/c1-31-50(32-14-2-8-20-38(32)56(58,59)60)44(64-40-22-10-4-16-34(40)52-42(64)26-28-48-54(52)36-18-6-12-24-46(36)66-48)30-45(51(31)33-15-3-9-21-39(33)57(61,62)63)65-41-23-11-5-17-35(41)53-43(65)27-29-49-55(53)37-19-7-13-25-47(37)67-49/h2-30H,1H3
InChIKeyGNYDMGSVPLGPNA-UHFFFAOYSA-N
XLogP18.30
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.02
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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 139552722) is 14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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 Cc1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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 GNYDMGSVPLGPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32F6N2S2/c1-31-50(32-14-2-8-20-38(32)56(58,59)60)44(64-40-22-10-4-16-34(40)52-42(64)26-28-48-54(52)36-18-6-12-24-46(36)66-48)30-45(51(31)33-15-3-9-21-39(33)57(61,62)63)65-41-23-11-5-17-35(41)53-43(65)27-29-49-55(53)37-19-7-13-25-47(37)67-49/h2-30H,1H3.
What are the key properties of 14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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 923.02 g/mol, XLogP of 18.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-methyl-5-(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-nonaen-14-yl)-2,4-bis[2-(trifluoromethyl)phenyl]phenyl]-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 139552722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).