15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

C31H24F8NS+ — CID 165383609

IUPAC15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(F)(F)C(F)(F)C5(F)F)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C31H24F8NS/c1-15-16-8-6-7-9-17(16)22(27(2,3)4)14-20(15)24-26-19(12-13-40(24)5)18-10-11-21-23(25(18)41-26)29(34,35)31(38,39)30(36,37)28(21,32)33/h6-14H,1-5H3/q+1
InChIKeyIKYMGVDIFMYRNA-UHFFFAOYSA-N
MW594.59 g/mol
LogP9.77
Rot. Bonds1

About 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (PubChem CID 165383609) has the molecular formula C31H24F8NS+ and a molecular weight of 594.59 g/mol. Its IUPAC name is 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.

Molecular Properties

Compound Name15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
PubChem CID165383609
Molecular FormulaC31H24F8NS+
Molecular Weight594.59 g/mol
Exact Mass594.15
IUPAC Name15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(F)(F)C(F)(F)C5(F)F)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C31H24F8NS/c1-15-16-8-6-7-9-17(16)22(27(2,3)4)14-20(15)24-26-19(12-13-40(24)5)18-10-11-21-23(25(18)41-26)29(34,35)31(38,39)30(36,37)28(21,32)33/h6-14H,1-5H3/q+1
InChIKeyIKYMGVDIFMYRNA-UHFFFAOYSA-N
XLogP9.77
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[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

3,3,4,4,5,5,6,6-octafluoro-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383689
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459
7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium
CID 164783213
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
[9-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]carbazol-1-yl]-trimethylgermane
CID 171459239
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 170395575
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-[4-(2,2-dimethylpropyl)carbazol-9-yl]-3-methylbenzo[f]isoquinolin-3-ium
CID 171459317
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171458845
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756869

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[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-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (CID 165383609) is 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[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-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[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-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is Cc1c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(F)(F)C(F)(F)C5(F)F)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The InChIKey is IKYMGVDIFMYRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F8NS/c1-15-16-8-6-7-9-17(16)22(27(2,3)4)14-20(15)24-26-19(12-13-40(24)5)18-10-11-21-23(25(18)41-26)29(34,35)31(38,39)30(36,37)28(21,32)33/h6-14H,1-5H3/q+1.
What are the key properties of 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene has a molecular weight of 594.59 g/mol, XLogP of 9.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is sourced from PubChem (CID 165383609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).