tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate

C38H11BF23NO2 — CID 139730792

IUPACtetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(OC(F)(F)F)c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C24BF20.C14H11F3NO2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;15-14(16,17)20-13(19)12-8-4-5-9-18(12)10-11-6-2-1-3-7-11/h;1-9H,10H2/q-1;+1
InChIKeyIIHBLHWVGTWFQK-UHFFFAOYSA-N
MW961.28 g/mol
LogP8.55
Rot. Bonds7

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate (PubChem CID 139730792) has the molecular formula C38H11BF23NO2 and a molecular weight of 961.28 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
PubChem CID139730792
Molecular FormulaC38H11BF23NO2
Molecular Weight961.28 g/mol
Exact Mass961.05
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(OC(F)(F)F)c1cccc[n+]1Cc1ccccc1
InChIInChI=1S/C24BF20.C14H11F3NO2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;15-14(16,17)20-13(19)12-8-4-5-9-18(12)10-11-6-2-1-3-7-11/h;1-9H,10H2/q-1;+1
InChIKeyIIHBLHWVGTWFQK-UHFFFAOYSA-N
XLogP8.55
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.28
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate (CID 139730792) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(OC(F)(F)F)c1cccc[n+]1Cc1ccccc1.
What is the InChIKey of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate?
The InChIKey is IIHBLHWVGTWFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C14H11F3NO2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;15-14(16,17)20-13(19)12-8-4-5-9-18(12)10-11-6-2-1-3-7-11/h;1-9H,10H2/q-1;+1.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate?
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate has a molecular weight of 961.28 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139730792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).