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

C46H24BF24NO4 — CID 139730813

IUPAC1-benzylpyridin-1-ium-3,4-dicarboxylic 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)c1cc[n+](Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C32H12BF24.C14H11NO4/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;16-13(17)11-6-7-15(9-12(11)14(18)19)8-10-4-2-1-3-5-10/h1-12H;1-7,9H,8H2,(H-,16,17,18,19)/q-1;/p+1
InChIKeyKJEWQQOQTCJQBY-UHFFFAOYSA-O
MW1121.46 g/mol
LogP12.63
Rot. Bonds8

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

1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730813) has the molecular formula C46H24BF24NO4 and a molecular weight of 1121.46 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730813
Molecular FormulaC46H24BF24NO4
Molecular Weight1121.46 g/mol
Exact Mass1121.14
IUPAC Name1-benzylpyridin-1-ium-3,4-dicarboxylic 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)c1cc[n+](Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C32H12BF24.C14H11NO4/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;16-13(17)11-6-7-15(9-12(11)14(18)19)8-10-4-2-1-3-5-10/h1-12H;1-7,9H,8H2,(H-,16,17,18,19)/q-1;/p+1
InChIKeyKJEWQQOQTCJQBY-UHFFFAOYSA-O
XLogP12.63
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.46
LogP ≤ 512.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730813) is 1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzylpyridin-1-ium-3,4-dicarboxylic 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)c1cc[n+](Cc2ccccc2)cc1C(=O)O.
What is the InChIKey of 1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is KJEWQQOQTCJQBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C14H11NO4/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;16-13(17)11-6-7-15(9-12(11)14(18)19)8-10-4-2-1-3-5-10/h1-12H;1-7,9H,8H2,(H-,16,17,18,19)/q-1;/p+1.
What are the key properties of 1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1121.46 g/mol, XLogP of 12.63, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium-3,4-dicarboxylic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).