3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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

C27H24F6NS+ — CID 165383594

IUPAC3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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(C)(C)C(F)(F)C5(F)F)c1
InChIInChI=1S/C27H24F6NS/c1-13-11-14(2)15(3)18(12-13)21-23-17(9-10-34(21)6)16-7-8-19-20(22(16)35-23)26(30,31)27(32,33)24(4,5)25(19,28)29/h7-12H,1-6H3/q+1
InChIKeyNAUAULVWAONHGJ-UHFFFAOYSA-N
MW508.55 g/mol
LogP8.33
Rot. Bonds1

About 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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

3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 165383594) has the molecular formula C27H24F6NS+ and a molecular weight of 508.55 g/mol. Its IUPAC name is 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 Name3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 CID165383594
Molecular FormulaC27H24F6NS+
Molecular Weight508.55 g/mol
Exact Mass508.15
IUPAC Name3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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(C)(C)C(F)(F)C5(F)F)c1
InChIInChI=1S/C27H24F6NS/c1-13-11-14(2)15(3)18(12-13)21-23-17(9-10-34(21)6)16-7-8-19-20(22(16)35-23)26(30,31)27(32,33)24(4,5)25(19,28)29/h7-12H,1-6H3/q+1
InChIKeyNAUAULVWAONHGJ-UHFFFAOYSA-N
XLogP8.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 58.33
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 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-Dimethyl(1)benzothieno(2,3-g)isoquinoline
CID 278065
2-N-Methyl-6-thiaellipticinum iodide
CID 367888
[1]Benzothieno[2,3-c]naphtho[1,2-f]quinoline
CID 1779953
2-Phenyl-3-azadibenzothiophene
CID 66688052
Pyridyldibenzothiophene
CID 66700387
Phenylbenzothieno[2,3-c]pyridine
CID 102366954
3-Methyl-[1]benzothiolo[3,2-c]isoquinoline
CID 129134452
4-Fluoro-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 1217398
1-Methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium
CID 23591779
3-Methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,3-benzothiazol-3-ium
CID 57573040
2-methyl-7-pyrazin-2-yl-4-[3-(trifluoromethyl)-1-benzothiophen-6-yl]-3,4-dihydro-1H-isoquinoline
CID 68996087
3-[6-[2-(Trifluoromethyl)phenyl]-1-benzothiophen-3-yl]pyridine
CID 69951705

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 165383594) is 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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(C)(C)C(F)(F)C5(F)F)c1.
What is the InChIKey of 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 NAUAULVWAONHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6NS/c1-13-11-14(2)15(3)18(12-13)21-23-17(9-10-34(21)6)16-7-8-19-20(22(16)35-23)26(30,31)27(32,33)24(4,5)25(19,28)29/h7-12H,1-6H3/q+1.
What are the key properties of 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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?
3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 508.55 g/mol, XLogP of 8.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-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 165383594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).