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

C27H22F6N2S2+2 — CID 101177170

IUPAC3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium
SMILESC[n+]1cccc(C2=CC3=C4C(=C5C=C(c6ccc[n+](C)c6)S[C@@]5(C)[C@]3(C)S2)C(F)(F)C(F)(F)C4(F)F)c1
InChIInChI=1S/C27H22F6N2S2/c1-23-17(11-19(36-23)15-7-5-9-34(3)13-15)21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(37-24(18,23)2)16-8-6-10-35(4)14-16/h5-14H,1-4H3/q+2/t23-,24-/m1/s1
InChIKeyOBDSMQWDWHJSNZ-DNQXCXABSA-N
MW552.61 g/mol
LogP6.25
Rot. Bonds2

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

3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium (PubChem CID 101177170) has the molecular formula C27H22F6N2S2+2 and a molecular weight of 552.61 g/mol. Its IUPAC name is 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium
PubChem CID101177170
Molecular FormulaC27H22F6N2S2+2
Molecular Weight552.61 g/mol
Exact Mass552.11
IUPAC Name3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium
SMILESC[n+]1cccc(C2=CC3=C4C(=C5C=C(c6ccc[n+](C)c6)S[C@@]5(C)[C@]3(C)S2)C(F)(F)C(F)(F)C4(F)F)c1
InChIInChI=1S/C27H22F6N2S2/c1-23-17(11-19(36-23)15-7-5-9-34(3)13-15)21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(37-24(18,23)2)16-8-6-10-35(4)14-16/h5-14H,1-4H3/q+2/t23-,24-/m1/s1
InChIKeyOBDSMQWDWHJSNZ-DNQXCXABSA-N
XLogP6.25
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 56.25
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 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

1-(3,3,3-Trifluoropropyl)-4-[1-(3,3,3-trifluoropropyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 85879365
3-[(Z)-[3-(trifluoromethyl)isothiochromen-1-ylidene]methyl]pyridine
CID 101576361
Butyl viologen
CID 200430
1,1'-Dipentyl-4,4'-bipyridinium
CID 1559968
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
1,1'-Dipropyl-4,4'-bipyridinium
CID 34749
1-Methyl-4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium
CID 53251
4-[3-(fluoromethyl)-3-methyl-2-pyridin-4-yl-2H-thiophen-5-yl]pyridine
CID 18794762
4-Methylsulfanyl-2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;[2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanethiol;platinum(2+)
CID 58401264
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);carbanide;iridium
CID 59005636

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium (CID 101177170) is 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium is C[n+]1cccc(C2=CC3=C4C(=C5C=C(c6ccc[n+](C)c6)S[C@@]5(C)[C@]3(C)S2)C(F)(F)C(F)(F)C4(F)F)c1.
What is the InChIKey of 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium?
The InChIKey is OBDSMQWDWHJSNZ-DNQXCXABSA-N. The full InChI is InChI=1S/C27H22F6N2S2/c1-23-17(11-19(36-23)15-7-5-9-34(3)13-15)21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(37-24(18,23)2)16-8-6-10-35(4)14-16/h5-14H,1-4H3/q+2/t23-,24-/m1/s1.
What are the key properties of 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium?
3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium has a molecular weight of 552.61 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-3-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 101177170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).