1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C41H20BF20NO — CID 139732652

IUPAC1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)C(=O)c1cccc[n+]1Cc1ccccc1.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
InChIInChI=1S/C24BF20.C17H20NO/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;1-17(2,3)16(19)15-11-7-8-12-18(15)13-14-9-5-4-6-10-14/h;4-12H,13H2,1-3H3/q-1;+1
InChIKeyXCASCJHMUJDYRX-UHFFFAOYSA-N
MW933.39 g/mol
LogP9.10
Rot. Bonds7

About 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139732652) has the molecular formula C41H20BF20NO and a molecular weight of 933.39 g/mol. Its IUPAC name is 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139732652
Molecular FormulaC41H20BF20NO
Molecular Weight933.39 g/mol
Exact Mass933.13
IUPAC Name1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)C(=O)c1cccc[n+]1Cc1ccccc1.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
InChIInChI=1S/C24BF20.C17H20NO/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;1-17(2,3)16(19)15-11-7-8-12-18(15)13-14-9-5-4-6-10-14/h;4-12H,13H2,1-3H3/q-1;+1
InChIKeyXCASCJHMUJDYRX-UHFFFAOYSA-N
XLogP9.10
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.39
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139732652) is 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)C(=O)c1cccc[n+]1Cc1ccccc1.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.
What is the InChIKey of 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is XCASCJHMUJDYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C17H20NO/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;1-17(2,3)16(19)15-11-7-8-12-18(15)13-14-9-5-4-6-10-14/h;4-12H,13H2,1-3H3/q-1;+1.
What are the key properties of 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 933.39 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyridin-1-ium-2-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139732652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).