cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C51H34BF24NO2 — CID 139730986

IUPACcyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(OC1CCCCC1)c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C19H22NO2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;21-19(22-18-7-3-1-4-8-18)17-11-9-16(10-12-17)15-20-13-5-2-6-14-20/h1-12H;2,5-6,9-14,18H,1,3-4,7-8,15H2/q-1;+1
InChIKeySPNMZDHJLAGSRM-UHFFFAOYSA-N
MW1159.60 g/mol
LogP14.73
Rot. Bonds8

About cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730986) has the molecular formula C51H34BF24NO2 and a molecular weight of 1159.60 g/mol. Its IUPAC name is cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namecyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730986
Molecular FormulaC51H34BF24NO2
Molecular Weight1159.60 g/mol
Exact Mass1159.23
IUPAC Namecyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(OC1CCCCC1)c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C19H22NO2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;21-19(22-18-7-3-1-4-8-18)17-11-9-16(10-12-17)15-20-13-5-2-6-14-20/h1-12H;2,5-6,9-14,18H,1,3-4,7-8,15H2/q-1;+1
InChIKeySPNMZDHJLAGSRM-UHFFFAOYSA-N
XLogP14.73
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.60
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(2-methyl-4-pyridin-3-ylphenyl)benzoate
CID 44533186
prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
CID 155516842
methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
CID 155542899
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-tert-butylbenzoate
CID 68086898
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 68087212
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbenzoate
CID 68087216
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate
CID 68087459
[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate
CID 68087462
Propan-2-yl 2-[[1-[4-(trifluoromethyl)phenyl]isoquinolin-2-ium-2-yl]methyl]benzoate
CID 138970203
1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate
CID 139126729
[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate
CID 166444767
Ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate
CID 11385429

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730986) is cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(OC1CCCCC1)c1ccc(C[n+]2ccccc2)cc1.
What is the InChIKey of cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is SPNMZDHJLAGSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C19H22NO2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;21-19(22-18-7-3-1-4-8-18)17-11-9-16(10-12-17)15-20-13-5-2-6-14-20/h1-12H;2,5-6,9-14,18H,1,3-4,7-8,15H2/q-1;+1.
What are the key properties of cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1159.60 g/mol, XLogP of 14.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).