6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione

C32H26F6O2S — CID 154030936

IUPAC6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione
SMILESO=C1c2sc3c(c2C2CCC(c4ccc(C(F)(F)F)cc4)CC12)C1CCC(c2ccc(C(F)(F)F)cc2)CC1C3=O
InChIInChI=1S/C32H26F6O2S/c33-31(34,35)19-7-1-15(2-8-19)17-5-11-21-23(13-17)27(39)29-25(21)26-22-12-6-18(14-24(22)28(40)30(26)41-29)16-3-9-20(10-4-16)32(36,37)38/h1-4,7-10,17-18,21-24H,5-6,11-14H2
InChIKeyHATUVESIOIMDML-UHFFFAOYSA-N
MW588.61 g/mol
LogP9.51
Rot. Bonds2

About 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione

6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione (PubChem CID 154030936) has the molecular formula C32H26F6O2S and a molecular weight of 588.61 g/mol. Its IUPAC name is 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione.

Molecular Properties

Compound Name6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione
PubChem CID154030936
Molecular FormulaC32H26F6O2S
Molecular Weight588.61 g/mol
Exact Mass588.16
IUPAC Name6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione
SMILESO=C1c2sc3c(c2C2CCC(c4ccc(C(F)(F)F)cc4)CC12)C1CCC(c2ccc(C(F)(F)F)cc2)CC1C3=O
InChIInChI=1S/C32H26F6O2S/c33-31(34,35)19-7-1-15(2-8-19)17-5-11-21-23(13-17)27(39)29-25(21)26-22-12-6-18(14-24(22)28(40)30(26)41-29)16-3-9-20(10-4-16)32(36,37)38/h1-4,7-10,17-18,21-24H,5-6,11-14H2
InChIKeyHATUVESIOIMDML-UHFFFAOYSA-N
XLogP9.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione with MolForge

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Related Compounds

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CID 173466575
ethyl-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]silane
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Frequently Asked Questions

What is the IUPAC name of 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione?
The IUPAC name of 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione (CID 154030936) is 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione.
What is the SMILES notation for 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione?
The canonical SMILES for 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione is O=C1c2sc3c(c2C2CCC(c4ccc(C(F)(F)F)cc4)CC12)C1CCC(c2ccc(C(F)(F)F)cc2)CC1C3=O.
What is the InChIKey of 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione?
The InChIKey is HATUVESIOIMDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6O2S/c33-31(34,35)19-7-1-15(2-8-19)17-5-11-21-23(13-17)27(39)29-25(21)26-22-12-6-18(14-24(22)28(40)30(26)41-29)16-3-9-20(10-4-16)32(36,37)38/h1-4,7-10,17-18,21-24H,5-6,11-14H2.
What are the key properties of 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione?
6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione has a molecular weight of 588.61 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10)-diene-9,13-dione is sourced from PubChem (CID 154030936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).