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

C39H11BF23NO3 — CID 139731048

IUPACtetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-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(C[n+]1ccc(C(=O)OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C24BF20.C15H11F3NO3/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;16-15(17,18)22-14(21)12-6-8-19(9-7-12)10-13(20)11-4-2-1-3-5-11/h;1-9H,10H2/q-1;+1
InChIKeyAVJDYYHHAHAKHR-UHFFFAOYSA-N
MW989.29 g/mol
LogP8.38
Rot. Bonds8

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

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate (PubChem CID 139731048) has the molecular formula C39H11BF23NO3 and a molecular weight of 989.29 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate
PubChem CID139731048
Molecular FormulaC39H11BF23NO3
Molecular Weight989.29 g/mol
Exact Mass989.05
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-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(C[n+]1ccc(C(=O)OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C24BF20.C15H11F3NO3/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;16-15(17,18)22-14(21)12-6-8-19(9-7-12)10-13(20)11-4-2-1-3-5-11/h;1-9H,10H2/q-1;+1
InChIKeyAVJDYYHHAHAKHR-UHFFFAOYSA-N
XLogP8.38
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.29
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenacylpyridin-1-ium-4-carboxylate?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate (CID 139731048) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-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(C[n+]1ccc(C(=O)OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate?
The InChIKey is AVJDYYHHAHAKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H11F3NO3/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;16-15(17,18)22-14(21)12-6-8-19(9-7-12)10-13(20)11-4-2-1-3-5-11/h;1-9H,10H2/q-1;+1.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate?
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate has a molecular weight of 989.29 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-phenacylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 139731048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).