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

C25H18F8NS+ — CID 165383689

IUPAC3,3,4,4,5,5,6,6-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
SMILESCc1cc(C)c(C)c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(F)(F)C(F)(F)C5(F)F)c1
InChIInChI=1S/C25H18F8NS/c1-11-9-12(2)13(3)16(10-11)19-21-15(7-8-34(19)4)14-5-6-17-18(20(14)35-21)23(28,29)25(32,33)24(30,31)22(17,26)27/h5-10H,1-4H3/q+1
InChIKeyFLUUCWFDYIKHON-UHFFFAOYSA-N
MW516.48 g/mol
LogP7.94
Rot. Bonds1

About 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

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 (PubChem CID 165383689) has the molecular formula C25H18F8NS+ and a molecular weight of 516.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-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
PubChem CID165383689
Molecular FormulaC25H18F8NS+
Molecular Weight516.48 g/mol
Exact Mass516.10
IUPAC Name3,3,4,4,5,5,6,6-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
SMILESCc1cc(C)c(C)c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(F)(F)C(F)(F)C5(F)F)c1
InChIInChI=1S/C25H18F8NS/c1-11-9-12(2)13(3)16(10-11)19-21-15(7-8-34(19)4)14-5-6-17-18(20(14)35-21)23(28,29)25(32,33)24(30,31)22(17,26)27/h5-10H,1-4H3/q+1
InChIKeyFLUUCWFDYIKHON-UHFFFAOYSA-N
XLogP7.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 57.94
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 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 with MolForge

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Related Compounds

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
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459067
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
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium
CID 166015632
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
CID 176592451
6-methyl-7-(2,3,5-trimethylphenyl)furo[2,3-c]pyridin-6-ium
CID 166501216
8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459094
24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene
CID 168811563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(C)c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(F)(F)C(F)(F)C5(F)F)c1.
What is the InChIKey of 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?
The InChIKey is FLUUCWFDYIKHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F8NS/c1-11-9-12(2)13(3)16(10-11)19-21-15(7-8-34(19)4)14-5-6-17-18(20(14)35-21)23(28,29)25(32,33)24(30,31)22(17,26)27/h5-10H,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 516.48 g/mol, XLogP of 7.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165383689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).