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

C48H25BF24N2O3 — CID 139731088

IUPACcyanomethyl 1-phenacylpyridin-1-ium-4-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.N#CCOC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C16H13N2O3/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;17-8-11-21-16(20)14-6-9-18(10-7-14)12-15(19)13-4-2-1-3-5-13/h1-12H;1-7,9-10H,11-12H2/q-1;+1
InChIKeyUYFWIYYLIHRTFN-UHFFFAOYSA-N
MW1144.50 g/mol
LogP12.75
Rot. Bonds9

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

cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731088) has the molecular formula C48H25BF24N2O3 and a molecular weight of 1144.50 g/mol. Its IUPAC name is cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namecyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731088
Molecular FormulaC48H25BF24N2O3
Molecular Weight1144.50 g/mol
Exact Mass1144.16
IUPAC Namecyanomethyl 1-phenacylpyridin-1-ium-4-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.N#CCOC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C16H13N2O3/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;17-8-11-21-16(20)14-6-9-18(10-7-14)12-15(19)13-4-2-1-3-5-13/h1-12H;1-7,9-10H,11-12H2/q-1;+1
InChIKeyUYFWIYYLIHRTFN-UHFFFAOYSA-N
XLogP12.75
TPSA71.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.50
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731088) is cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for cyanomethyl 1-phenacylpyridin-1-ium-4-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.N#CCOC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.
What is the InChIKey of cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is UYFWIYYLIHRTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H13N2O3/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;17-8-11-21-16(20)14-6-9-18(10-7-14)12-15(19)13-4-2-1-3-5-13/h1-12H;1-7,9-10H,11-12H2/q-1;+1.
What are the key properties of cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1144.50 g/mol, XLogP of 12.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1-phenacylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).