dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C43H27BCl2F24N2 — CID 139177679

IUPACdichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCn1c[n+](C)c2ccccc21.ClCCl.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
InChIInChI=1S/C32H12BF24.C10H13N2.CH2Cl2/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;1-3-12-8-11(2)9-6-4-5-7-10(9)12;2-1-3/h1-12H;4-8H,3H2,1-2H3;1H2/q-1;+1;
InChIKeyCDFGZULGRNYEHO-UHFFFAOYSA-N
MW1109.37 g/mol
LogP14.12
Rot. Bonds5

About dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139177679) has the molecular formula C43H27BCl2F24N2 and a molecular weight of 1109.37 g/mol. Its IUPAC name is dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namedichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139177679
Molecular FormulaC43H27BCl2F24N2
Molecular Weight1109.37 g/mol
Exact Mass1108.13
IUPAC Namedichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCn1c[n+](C)c2ccccc21.ClCCl.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
InChIInChI=1S/C32H12BF24.C10H13N2.CH2Cl2/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;1-3-12-8-11(2)9-6-4-5-7-10(9)12;2-1-3/h1-12H;4-8H,3H2,1-2H3;1H2/q-1;+1;
InChIKeyCDFGZULGRNYEHO-UHFFFAOYSA-N
XLogP14.12
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.37
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
carbon monoxide;dichloromethane;bis(diethylphosphanylmethyl(diethyl)phosphane);hydride;bis(rhodium);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139106057
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
2-diethylphosphanylethyl(diethyl)phosphane;iron;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139052308
2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
CID 89178950
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256

Frequently Asked Questions

What is the IUPAC name of dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139177679) is dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCn1c[n+](C)c2ccccc21.ClCCl.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.
What is the InChIKey of dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is CDFGZULGRNYEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C10H13N2.CH2Cl2/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;1-3-12-8-11(2)9-6-4-5-7-10(9)12;2-1-3/h1-12H;4-8H,3H2,1-2H3;1H2/q-1;+1;.
What are the key properties of dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1109.37 g/mol, XLogP of 14.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139177679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).