2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C47H25BBrF24NO2 — CID 139731128

IUPAC2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(C[n+]1ccccc1C(=O)CBr)c1ccccc1
InChIInChI=1S/C32H12BF24.C15H13BrNO2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;16-10-14(18)13-8-4-5-9-17(13)11-15(19)12-6-2-1-3-7-12/h1-12H;1-9H,10-11H2/q-1;+1
InChIKeyFJRJNSPAXVNWRA-UHFFFAOYSA-N
MW1182.39 g/mol
LogP13.65
Rot. Bonds9

About 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731128) has the molecular formula C47H25BBrF24NO2 and a molecular weight of 1182.39 g/mol. Its IUPAC name is 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731128
Molecular FormulaC47H25BBrF24NO2
Molecular Weight1182.39 g/mol
Exact Mass1181.08
IUPAC Name2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(C[n+]1ccccc1C(=O)CBr)c1ccccc1
InChIInChI=1S/C32H12BF24.C15H13BrNO2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;16-10-14(18)13-8-4-5-9-17(13)11-15(19)12-6-2-1-3-7-12/h1-12H;1-9H,10-11H2/q-1;+1
InChIKeyFJRJNSPAXVNWRA-UHFFFAOYSA-N
XLogP13.65
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.39
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731128) is 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=C(C[n+]1ccccc1C(=O)CBr)c1ccccc1.
What is the InChIKey of 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is FJRJNSPAXVNWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C15H13BrNO2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;16-10-14(18)13-8-4-5-9-17(13)11-15(19)12-6-2-1-3-7-12/h1-12H;1-9H,10-11H2/q-1;+1.
What are the key properties of 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1182.39 g/mol, XLogP of 13.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).