4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium

C54H44F12N4S4+4 — CID 159304624

IUPAC4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C2=CC3=C4C(=C5C=C(c6cc[n+](C)cc6)SC5(C)C3(C)S2)C(F)(F)C(F)(F)C4(F)F)cc1.Cc1sc(-c2cc[n+](C)cc2)cc1C1=C(c2cc(-c3cc[n+](C)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C27H22F6N2S2/c1-23-17(13-19(36-23)15-5-9-34(3)10-6-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18,23)2)16-7-11-35(4)12-8-16;1-15-19(13-21(36-15)17-5-9-34(3)10-6-17)23-24(26(30,31)27(32,33)25(23,28)29)20-14-22(37-16(20)2)18-7-11-35(4)12-8-18/h2*5-14H,1-4H3/q2*+2
InChIKeyLBTNDAAEJNUMFY-UHFFFAOYSA-N
MW1105.22 g/mol
LogP13.49
Rot. Bonds6

About 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium

4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium (PubChem CID 159304624) has the molecular formula C54H44F12N4S4+4 and a molecular weight of 1105.22 g/mol. Its IUPAC name is 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium
PubChem CID159304624
Molecular FormulaC54H44F12N4S4+4
Molecular Weight1105.22 g/mol
Exact Mass1104.22
IUPAC Name4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C2=CC3=C4C(=C5C=C(c6cc[n+](C)cc6)SC5(C)C3(C)S2)C(F)(F)C(F)(F)C4(F)F)cc1.Cc1sc(-c2cc[n+](C)cc2)cc1C1=C(c2cc(-c3cc[n+](C)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/2C27H22F6N2S2/c1-23-17(13-19(36-23)15-5-9-34(3)10-6-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18,23)2)16-7-11-35(4)12-8-16;1-15-19(13-21(36-15)17-5-9-34(3)10-6-17)23-24(26(30,31)27(32,33)25(23,28)29)20-14-22(37-16(20)2)18-7-11-35(4)12-8-18/h2*5-14H,1-4H3/q2*+2
InChIKeyLBTNDAAEJNUMFY-UHFFFAOYSA-N
XLogP13.49
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.22
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium (CID 159304624) is 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium is C[n+]1ccc(C2=CC3=C4C(=C5C=C(c6cc[n+](C)cc6)SC5(C)C3(C)S2)C(F)(F)C(F)(F)C4(F)F)cc1.Cc1sc(-c2cc[n+](C)cc2)cc1C1=C(c2cc(-c3cc[n+](C)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium?
The InChIKey is LBTNDAAEJNUMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H22F6N2S2/c1-23-17(13-19(36-23)15-5-9-34(3)10-6-15)21-22(26(30,31)27(32,33)25(21,28)29)18-14-20(37-24(18,23)2)16-7-11-35(4)12-8-16;1-15-19(13-21(36-15)17-5-9-34(3)10-6-17)23-24(26(30,31)27(32,33)25(23,28)29)20-14-22(37-16(20)2)18-7-11-35(4)12-8-18/h2*5-14H,1-4H3/q2*+2.
What are the key properties of 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium?
4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium has a molecular weight of 1105.22 g/mol, XLogP of 13.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 159304624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).