1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C42H16BF20NO2 — CID 139742811

IUPAC1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
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(CO)c1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C24BF20.C18H16NO2/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;20-13-18(21)17-11-10-15-8-4-5-9-16(15)19(17)12-14-6-2-1-3-7-14/h;1-11,20H,12-13H2/q-1;+1
InChIKeyWMPTYBNTULCIRH-UHFFFAOYSA-N
MW957.37 g/mol
LogP8.20
Rot. Bonds8

About 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139742811) has the molecular formula C42H16BF20NO2 and a molecular weight of 957.37 g/mol. Its IUPAC name is 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139742811
Molecular FormulaC42H16BF20NO2
Molecular Weight957.37 g/mol
Exact Mass957.10
IUPAC Name1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
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(CO)c1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C24BF20.C18H16NO2/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;20-13-18(21)17-11-10-15-8-4-5-9-16(15)19(17)12-14-6-2-1-3-7-14/h;1-11,20H,12-13H2/q-1;+1
InChIKeyWMPTYBNTULCIRH-UHFFFAOYSA-N
XLogP8.20
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.37
LogP ≤ 58.20
H-Bond Donors ≤ 51
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 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139742811) is 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide 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(CO)c1ccc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is WMPTYBNTULCIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H16NO2/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;20-13-18(21)17-11-10-15-8-4-5-9-16(15)19(17)12-14-6-2-1-3-7-14/h;1-11,20H,12-13H2/q-1;+1.
What are the key properties of 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 957.37 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylquinolin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139742811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).