cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C51H34BF24NO2 — CID 139730902

IUPACcyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;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)c1cccc[n+]1Cc1ccccc1
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(22-17-11-5-2-6-12-17)18-13-7-8-14-20(18)15-16-9-3-1-4-10-16/h1-12H;1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2/q-1;+1
InChIKeyASUBIIGDUCEMDB-UHFFFAOYSA-N
MW1159.60 g/mol
LogP14.73
Rot. Bonds8

About cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730902) has the molecular formula C51H34BF24NO2 and a molecular weight of 1159.60 g/mol. Its IUPAC name is cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namecyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730902
Molecular FormulaC51H34BF24NO2
Molecular Weight1159.60 g/mol
Exact Mass1159.23
IUPAC Namecyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;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)c1cccc[n+]1Cc1ccccc1
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(22-17-11-5-2-6-12-17)18-13-7-8-14-20(18)15-16-9-3-1-4-10-16/h1-12H;1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2/q-1;+1
InChIKeyASUBIIGDUCEMDB-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'}

Analyze cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730902) is cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;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)c1cccc[n+]1Cc1ccccc1.
What is the InChIKey of cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ASUBIIGDUCEMDB-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(22-17-11-5-2-6-12-17)18-13-7-8-14-20(18)15-16-9-3-1-4-10-16/h1-12H;1,3-4,7-10,13-14,17H,2,5-6,11-12,15H2/q-1;+1.
What are the key properties of cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
cyclohexyl 1-benzylpyridin-1-ium-2-carboxylate;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 1-benzylpyridin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).