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;bis(trifluoro(phenyl)boranuide);hydrate

C39H34B2F12N2OS2 — CID 139187162

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;bis(trifluoro(phenyl)boranuide);hydrate
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.F[B-](F)(F)c1ccccc1.F[B-](F)(F)c1ccccc1.O
InChIInChI=1S/C27H22F6N2S2.2C6H5BF3.H2O/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;2*8-7(9,10)6-4-2-1-3-5-6;/h5-14H,1-4H3;2*1-5H;1H2/q+2;2*-1;/t23-,24-;;;/m1.../s1
InChIKeyBXQLTVQCCLVJHG-VHKRTVIZSA-N
MW860.45 g/mol
LogP8.91
Rot. Bonds4

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;bis(trifluoro(phenyl)boranuide);hydrate

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;bis(trifluoro(phenyl)boranuide);hydrate (PubChem CID 139187162) has the molecular formula C39H34B2F12N2OS2 and a molecular weight of 860.45 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;bis(trifluoro(phenyl)boranuide);hydrate.

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;bis(trifluoro(phenyl)boranuide);hydrate
PubChem CID139187162
Molecular FormulaC39H34B2F12N2OS2
Molecular Weight860.45 g/mol
Exact Mass860.21
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;bis(trifluoro(phenyl)boranuide);hydrate
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.F[B-](F)(F)c1ccccc1.F[B-](F)(F)c1ccccc1.O
InChIInChI=1S/C27H22F6N2S2.2C6H5BF3.H2O/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;2*8-7(9,10)6-4-2-1-3-5-6;/h5-14H,1-4H3;2*1-5H;1H2/q+2;2*-1;/t23-,24-;;;/m1.../s1
InChIKeyBXQLTVQCCLVJHG-VHKRTVIZSA-N
XLogP8.91
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.45
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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;bis(trifluoro(phenyl)boranuide);hydrate with MolForge

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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;bis(trifluoro(phenyl)boranuide);hydrate?
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;bis(trifluoro(phenyl)boranuide);hydrate (CID 139187162) 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;bis(trifluoro(phenyl)boranuide);hydrate.
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;bis(trifluoro(phenyl)boranuide);hydrate?
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;bis(trifluoro(phenyl)boranuide);hydrate 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.F[B-](F)(F)c1ccccc1.F[B-](F)(F)c1ccccc1.O.
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;bis(trifluoro(phenyl)boranuide);hydrate?
The InChIKey is BXQLTVQCCLVJHG-VHKRTVIZSA-N. The full InChI is InChI=1S/C27H22F6N2S2.2C6H5BF3.H2O/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;2*8-7(9,10)6-4-2-1-3-5-6;/h5-14H,1-4H3;2*1-5H;1H2/q+2;2*-1;/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;bis(trifluoro(phenyl)boranuide);hydrate?
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;bis(trifluoro(phenyl)boranuide);hydrate has a molecular weight of 860.45 g/mol, XLogP of 8.91, 4 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;bis(trifluoro(phenyl)boranuide);hydrate is sourced from PubChem (CID 139187162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).