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 dichloride

C27H22Cl2F6N2S2 — CID 71662874

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 dichloride
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.[Cl-].[Cl-]
InChIInChI=1S/C27H22F6N2S2.2ClH/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;;/h5-14H,1-4H3;2*1H/q+2;;/p-2
InChIKeyOGAHSWUPVZLLTL-UHFFFAOYSA-L
MW623.52 g/mol
LogP0.26
Rot. Bonds2

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 dichloride

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 dichloride (PubChem CID 71662874) has the molecular formula C27H22Cl2F6N2S2 and a molecular weight of 623.52 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 dichloride.

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 dichloride
PubChem CID71662874
Molecular FormulaC27H22Cl2F6N2S2
Molecular Weight623.52 g/mol
Exact Mass622.05
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 dichloride
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.[Cl-].[Cl-]
InChIInChI=1S/C27H22F6N2S2.2ClH/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;;/h5-14H,1-4H3;2*1H/q+2;;/p-2
InChIKeyOGAHSWUPVZLLTL-UHFFFAOYSA-L
XLogP0.26
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.52
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 dichloride with MolForge

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Related Compounds

4,4'-Bipyridinium, 1,1'-dipropyl-, dichloride
CID 51967
1-(3,3,3-Trifluoropropyl)-4-[1-(3,3,3-trifluoropropyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 85879365
3PyMeBF3Ph_closed
CID 139187162
4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine
CID 102143145
4-[4-[(1S,2S)-1,2-dimethyl-14-(4-pyridin-4-ylphenyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]pyridine
CID 177658825
4-[3-(fluoromethyl)-3-methyl-2-pyridin-4-yl-2H-thiophen-5-yl]pyridine
CID 18794762
4-(4-Pyridin-4-ylhexan-2-yl)-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium
CID 59008662
4-(4-Pyridin-4-ylhexan-2-yl)-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pyridin-1-ium
CID 59297338
1-(3,3,4,4,5,5,6,6,7,7,8,8-Dodecafluorooctyl)-4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium
CID 59400469
3,3'-(Hexafluorocyclopentane-1,2-diylidene)-2,2'-bi[2,3-dihydro-2-methyl-5-(1-methylpyridinium-4-yl)thiophene]
CID 59449828
1-Methyl-4-[8,9,10-trifluoro-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]pyridin-1-ium
CID 60074150
4-[2-[4-[2-[2,4-Dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine
CID 90714816

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 dichloride?
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 dichloride (CID 71662874) 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 dichloride.
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 dichloride?
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 dichloride 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.[Cl-].[Cl-].
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 dichloride?
The InChIKey is OGAHSWUPVZLLTL-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H22F6N2S2.2ClH/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;;/h5-14H,1-4H3;2*1H/q+2;;/p-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 dichloride?
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 dichloride has a molecular weight of 623.52 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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 dichloride is sourced from PubChem (CID 71662874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).