15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C25H15F6NS — CID 164939766

IUPAC15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c4cc(C(F)(F)F)cc(C(F)(F)F)c4ccc32)c1
InChIInChI=1S/C25H15F6NS/c1-12-7-13(2)9-14(8-12)21-23-18(5-6-32-21)17-4-3-16-19(22(17)33-23)10-15(24(26,27)28)11-20(16)25(29,30)31/h3-11H,1-2H3
InChIKeyDMKTYOWTRFWASG-UHFFFAOYSA-N
MW475.46 g/mol
LogP8.92
Rot. Bonds1

About 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 164939766) has the molecular formula C25H15F6NS and a molecular weight of 475.46 g/mol. Its IUPAC name is 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID164939766
Molecular FormulaC25H15F6NS
Molecular Weight475.46 g/mol
Exact Mass475.08
IUPAC Name15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c4cc(C(F)(F)F)cc(C(F)(F)F)c4ccc32)c1
InChIInChI=1S/C25H15F6NS/c1-12-7-13(2)9-14(8-12)21-23-18(5-6-32-21)17-4-3-16-19(22(17)33-23)10-15(24(26,27)28)11-20(16)25(29,30)31/h3-11H,1-2H3
InChIKeyDMKTYOWTRFWASG-UHFFFAOYSA-N
XLogP8.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 164939766) is 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is Cc1cc(C)cc(-c2nccc3c2sc2c4cc(C(F)(F)F)cc(C(F)(F)F)c4ccc32)c1.
What is the InChIKey of 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is DMKTYOWTRFWASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6NS/c1-12-7-13(2)9-14(8-12)21-23-18(5-6-32-21)17-4-3-16-19(22(17)33-23)10-15(24(26,27)28)11-20(16)25(29,30)31/h3-11H,1-2H3.
What are the key properties of 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 475.46 g/mol, XLogP of 8.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,5-dimethylphenyl)-4,6-bis(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 164939766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).