15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

C31H25F6NS — CID 167208386

IUPAC15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2c4c(ccc23)C(F)(F)C(C)(C)C(F)(F)C4(F)F)cc2ccccc12
InChIInChI=1S/C31H25F6NS/c1-27(2,3)22-15-17(14-16-8-6-7-9-18(16)22)24-26-20(12-13-38-24)19-10-11-21-23(25(19)39-26)30(34,35)31(36,37)28(4,5)29(21,32)33/h6-15H,1-5H3
InChIKeyZEAPDAHSTYMOMQ-UHFFFAOYSA-N
MW557.60 g/mol
LogP10.43
Rot. Bonds1

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

15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (PubChem CID 167208386) has the molecular formula C31H25F6NS and a molecular weight of 557.60 g/mol. Its IUPAC name is 15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-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-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
PubChem CID167208386
Molecular FormulaC31H25F6NS
Molecular Weight557.60 g/mol
Exact Mass557.16
IUPAC Name15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCC(C)(C)c1cc(-c2nccc3c2sc2c4c(ccc23)C(F)(F)C(C)(C)C(F)(F)C4(F)F)cc2ccccc12
InChIInChI=1S/C31H25F6NS/c1-27(2,3)22-15-17(14-16-8-6-7-9-18(16)22)24-26-20(12-13-38-24)19-10-11-21-23(25(19)39-26)30(34,35)31(36,37)28(4,5)29(21,32)33/h6-15H,1-5H3
InChIKeyZEAPDAHSTYMOMQ-UHFFFAOYSA-N
XLogP10.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-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-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (CID 167208386) is 15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-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-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-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-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is CC(C)(C)c1cc(-c2nccc3c2sc2c4c(ccc23)C(F)(F)C(C)(C)C(F)(F)C4(F)F)cc2ccccc12.
What is the InChIKey of 15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-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 ZEAPDAHSTYMOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6NS/c1-27(2,3)22-15-17(14-16-8-6-7-9-18(16)22)24-26-20(12-13-38-24)19-10-11-21-23(25(19)39-26)30(34,35)31(36,37)28(4,5)29(21,32)33/h6-15H,1-5H3.
What are the key properties of 15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-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 557.60 g/mol, XLogP of 10.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5-dimethyl-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 167208386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).