tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate

C46H23BCl3F24NO2 — CID 139730861

IUPACtetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate
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(OC(Cl)(Cl)Cl)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C14H11Cl3NO2/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;15-14(16,17)20-13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h1-12H;1-9H,10H2/q-1;+1
InChIKeyRVVITTYGVAGMMZ-UHFFFAOYSA-N
MW1194.82 g/mol
LogP14.72
Rot. Bonds7

About tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate (PubChem CID 139730861) has the molecular formula C46H23BCl3F24NO2 and a molecular weight of 1194.82 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate
PubChem CID139730861
Molecular FormulaC46H23BCl3F24NO2
Molecular Weight1194.82 g/mol
Exact Mass1193.05
IUPAC Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate
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(OC(Cl)(Cl)Cl)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C14H11Cl3NO2/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;15-14(16,17)20-13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h1-12H;1-9H,10H2/q-1;+1
InChIKeyRVVITTYGVAGMMZ-UHFFFAOYSA-N
XLogP14.72
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.82
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

CID 139730784
CID 139730784
CID 139730792
CID 139730792
CID 139730811
CID 139730811
CID 139730813
CID 139730813
CID 139730901
CID 139730901
CID 139730922
CID 139730922
CID 139730944
CID 139730944
CID 139730963
CID 139730963
CID 139730974
CID 139730974
CID 139730982
CID 139730982
CID 139730986
CID 139730986
CID 139731022
CID 139731022

Frequently Asked Questions

What is the IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate?
The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate (CID 139730861) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate.
What is the SMILES notation for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate?
The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate 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(OC(Cl)(Cl)Cl)c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate?
The InChIKey is RVVITTYGVAGMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H11Cl3NO2/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;15-14(16,17)20-13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h1-12H;1-9H,10H2/q-1;+1.
What are the key properties of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate?
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate has a molecular weight of 1194.82 g/mol, XLogP of 14.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trichloromethyl 1-benzylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 139730861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).