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

C23H13F8NS — CID 165383784

IUPAC15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c4c(ccc23)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c1
InChIInChI=1S/C23H13F8NS/c1-10-7-11(2)9-12(8-10)17-19-14(5-6-32-17)13-3-4-15-16(18(13)33-19)21(26,27)23(30,31)22(28,29)20(15,24)25/h3-9H,1-2H3
InChIKeyKDJPTMHPFGMTRF-UHFFFAOYSA-N
MW487.42 g/mol
LogP8.20
Rot. Bonds1

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

15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (PubChem CID 165383784) has the molecular formula C23H13F8NS and a molecular weight of 487.42 g/mol. Its IUPAC name is 15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.

Molecular Properties

Compound Name15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
PubChem CID165383784
Molecular FormulaC23H13F8NS
Molecular Weight487.42 g/mol
Exact Mass487.06
IUPAC Name15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1cc(C)cc(-c2nccc3c2sc2c4c(ccc23)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c1
InChIInChI=1S/C23H13F8NS/c1-10-7-11(2)9-12(8-10)17-19-14(5-6-32-17)13-3-4-15-16(18(13)33-19)21(26,27)23(30,31)22(28,29)20(15,24)25/h3-9H,1-2H3
InChIKeyKDJPTMHPFGMTRF-UHFFFAOYSA-N
XLogP8.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

6-(3,5-dimethylphenyl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 153428523
1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 166519219
7-(3,5-dimethylphenyl)-2-(3,4-dimethyl-5-phenylthiophen-2-yl)-3-methylthieno[2,3-c]pyridine
CID 163452200
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-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 164783128
3-(3,5-dimethylphenyl)-5,5,6,6,7,7,8,8-octafluoroisoquinoline
CID 165383782
7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
2-(4-tert-butyl-2,6-dimethylphenyl)-7-(3,5-dimethylphenyl)thieno[2,3-c]pyridine
CID 153444993
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
CID 154589558
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438

Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The IUPAC name of 15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (CID 165383784) is 15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.
What is the SMILES notation for 15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The canonical SMILES for 15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is Cc1cc(C)cc(-c2nccc3c2sc2c4c(ccc23)C(F)(F)C(F)(F)C(F)(F)C4(F)F)c1.
What is the InChIKey of 15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The InChIKey is KDJPTMHPFGMTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F8NS/c1-10-7-11(2)9-12(8-10)17-19-14(5-6-32-17)13-3-4-15-16(18(13)33-19)21(26,27)23(30,31)22(28,29)20(15,24)25/h3-9H,1-2H3.
What are the key properties of 15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
15-(3,5-dimethylphenyl)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene has a molecular weight of 487.42 g/mol, XLogP of 8.20, 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)-3,3,4,4,5,5,6,6-octafluoro-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is sourced from PubChem (CID 165383784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).