2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H26BF24NO4 — CID 139730974

IUPAC2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;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(O)COC(=O)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C15H13NO4/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;17-14(18)11-20-15(19)13-6-8-16(9-7-13)10-12-4-2-1-3-5-12/h1-12H;1-9H,10-11H2/q-1;/p+1
InChIKeyYDHXFCWLSLHZLG-UHFFFAOYSA-O
MW1135.49 g/mol
LogP12.48
Rot. Bonds9

About 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730974) has the molecular formula C47H26BF24NO4 and a molecular weight of 1135.49 g/mol. Its IUPAC name is 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730974
Molecular FormulaC47H26BF24NO4
Molecular Weight1135.49 g/mol
Exact Mass1135.16
IUPAC Name2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;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(O)COC(=O)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C15H13NO4/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;17-14(18)11-20-15(19)13-6-8-16(9-7-13)10-12-4-2-1-3-5-12/h1-12H;1-9H,10-11H2/q-1;/p+1
InChIKeyYDHXFCWLSLHZLG-UHFFFAOYSA-O
XLogP12.48
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.49
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

CID 139730787
CID 139730787
CID 139730811
CID 139730811
CID 139730813
CID 139730813
CID 139730861
CID 139730861
CID 139730901
CID 139730901
CID 139730922
CID 139730922
CID 139730944
CID 139730944
CID 139730963
CID 139730963
CID 139730982
CID 139730982
CID 139730986
CID 139730986
CID 139731022
CID 139731022
CID 139731048
CID 139731048

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730974) is 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;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(O)COC(=O)c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is YDHXFCWLSLHZLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C15H13NO4/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;17-14(18)11-20-15(19)13-6-8-16(9-7-13)10-12-4-2-1-3-5-12/h1-12H;1-9H,10-11H2/q-1;/p+1.
What are the key properties of 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1135.49 g/mol, XLogP of 12.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyridin-1-ium-4-carbonyl)oxyacetic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).