[2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C50H21BF20NO3P — CID 139734636

IUPAC[2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;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(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H21NO3P.C24BF20/c28-26(21-11-10-12-22(19-21)27(29)30)20-31(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;26-5-1(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/h1-19H,20H2;/q+1;-1
InChIKeyWMZYOZBBOQZYKB-UHFFFAOYSA-N
MW1105.47 g/mol
LogP10.62
Rot. Bonds11

About [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

[2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139734636) has the molecular formula C50H21BF20NO3P and a molecular weight of 1105.47 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139734636
Molecular FormulaC50H21BF20NO3P
Molecular Weight1105.47 g/mol
Exact Mass1105.10
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;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(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H21NO3P.C24BF20/c28-26(21-11-10-12-22(19-21)27(29)30)20-31(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;26-5-1(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/h1-19H,20H2;/q+1;-1
InChIKeyWMZYOZBBOQZYKB-UHFFFAOYSA-N
XLogP10.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.47
LogP ≤ 510.62
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139734305
bis(2-hydroxyethyl)-[2-(3-nitrophenyl)-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139752876
2,3,5,6-tetrafluoro-4-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2800836
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 11747938
1-benzyl-4-(3-nitrophenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731703
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium
CID 139734947
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 41039155

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139734636) is [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;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(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is WMZYOZBBOQZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3P.C24BF20/c28-26(21-11-10-12-22(19-21)27(29)30)20-31(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;26-5-1(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/h1-19H,20H2;/q+1;-1.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
[2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1105.47 g/mol, XLogP of 10.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl]-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139734636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).