2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C51H27BBrF24NO — CID 139731624

IUPAC2-[2-(4-bromophenyl)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+]1ccccc1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C32H12BF24.C19H15BrNO/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;20-17-11-9-15(10-12-17)18-8-4-5-13-21(18)14-19(22)16-6-2-1-3-7-16/h1-12H;1-13H,14H2/q-1;+1
InChIKeyQCGHTDPZRFUFKA-UHFFFAOYSA-N
MW1216.45 g/mol
LogP15.50
Rot. Bonds8

About 2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731624) has the molecular formula C51H27BBrF24NO and a molecular weight of 1216.45 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731624
Molecular FormulaC51H27BBrF24NO
Molecular Weight1216.45 g/mol
Exact Mass1215.10
IUPAC Name2-[2-(4-bromophenyl)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+]1ccccc1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C32H12BF24.C19H15BrNO/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;20-17-11-9-15(10-12-17)18-8-4-5-13-21(18)14-19(22)16-6-2-1-3-7-16/h1-12H;1-13H,14H2/q-1;+1
InChIKeyQCGHTDPZRFUFKA-UHFFFAOYSA-N
XLogP15.50
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.45
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731624) is 2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-[2-(4-bromophenyl)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+]1ccccc1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is QCGHTDPZRFUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C19H15BrNO/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;20-17-11-9-15(10-12-17)18-8-4-5-13-21(18)14-19(22)16-6-2-1-3-7-16/h1-12H;1-13H,14H2/q-1;+1.
What are the key properties of 2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1216.45 g/mol, XLogP of 15.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).