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

C41H26F6N2S2+2 — CID 102406617

IUPAC4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C#CC23SC(c4ccccc4)=CC2=C2C(=C4C=C(c5ccccc5)SC43C#Cc3cc[n+](C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C41H26F6N2S2/c1-48-21-15-27(16-22-48)13-19-37-31(25-33(50-37)29-9-5-3-6-10-29)35-36(40(44,45)41(46,47)39(35,42)43)32-26-34(30-11-7-4-8-12-30)51-38(32,37)20-14-28-17-23-49(2)24-18-28/h3-12,15-18,21-26H,1-2H3/q+2
InChIKeyLOYZJTHWDPOJPE-UHFFFAOYSA-N
MW724.80 g/mol
LogP8.32
Rot. Bonds2

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

4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium (PubChem CID 102406617) has the molecular formula C41H26F6N2S2+2 and a molecular weight of 724.80 g/mol. Its IUPAC name is 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium
PubChem CID102406617
Molecular FormulaC41H26F6N2S2+2
Molecular Weight724.80 g/mol
Exact Mass724.14
IUPAC Name4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C#CC23SC(c4ccccc4)=CC2=C2C(=C4C=C(c5ccccc5)SC43C#Cc3cc[n+](C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C41H26F6N2S2/c1-48-21-15-27(16-22-48)13-19-37-31(25-33(50-37)29-9-5-3-6-10-29)35-36(40(44,45)41(46,47)39(35,42)43)32-26-34(30-11-7-4-8-12-30)51-38(32,37)20-14-28-17-23-49(2)24-18-28/h3-12,15-18,21-26H,1-2H3/q+2
InChIKeyLOYZJTHWDPOJPE-UHFFFAOYSA-N
XLogP8.32
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 58.32
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

4-[2-[3-[3,3,4,4,5,5-Hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine
CID 102089211
4-[2-[3-[3,3,4,4,5,5-Hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium dihexafluorophosphate
CID 139038694
copper;4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine;4-[(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139130039
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
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
9,13-Bis[3,5-bis(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 117845059
9,13-Bis(2,6-difluorophenyl)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 117845060
9,13-Bis[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 121384543
1-[(4-Methylphenyl)methyl]-4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061303

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium (CID 102406617) is 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium is C[n+]1ccc(C#CC23SC(c4ccccc4)=CC2=C2C(=C4C=C(c5ccccc5)SC43C#Cc3cc[n+](C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium?
The InChIKey is LOYZJTHWDPOJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6N2S2/c1-48-21-15-27(16-22-48)13-19-37-31(25-33(50-37)29-9-5-3-6-10-29)35-36(40(44,45)41(46,47)39(35,42)43)32-26-34(30-11-7-4-8-12-30)51-38(32,37)20-14-28-17-23-49(2)24-18-28/h3-12,15-18,21-26H,1-2H3/q+2.
What are the key properties of 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium?
4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium has a molecular weight of 724.80 g/mol, XLogP of 8.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8,8,9,9,10,10-hexafluoro-2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-4,14-diphenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 102406617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).