1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C44H23BBrF24N — CID 139731090

IUPAC1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1cccc(C[n+]2ccccc2)c1.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
InChIInChI=1S/C32H12BF24.C12H11BrN/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;13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h1-12H;1-9H,10H2/q-1;+1
InChIKeyVREWJSUAQATETN-UHFFFAOYSA-N
MW1112.34 g/mol
LogP14.00
Rot. Bonds6

About 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139731090) has the molecular formula C44H23BBrF24N and a molecular weight of 1112.34 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139731090
Molecular FormulaC44H23BBrF24N
Molecular Weight1112.34 g/mol
Exact Mass1111.07
IUPAC Name1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1cccc(C[n+]2ccccc2)c1.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
InChIInChI=1S/C32H12BF24.C12H11BrN/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;13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h1-12H;1-9H,10H2/q-1;+1
InChIKeyVREWJSUAQATETN-UHFFFAOYSA-N
XLogP14.00
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.34
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-Bromophenyl)vinyl]pyridinium
CID 13498907
N-octadecylisoquinolinium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 129830401
2-Bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139161816
[1-(2-Bromoprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 168302812
2-Bromo-5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 21333342
5-[[2,3-Bis(2-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333347
2-Bromo-5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine
CID 21333348
5-[[2,3-Bis(3-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333352
2-Bromo-5-[tris(3-fluorophenyl)methyl]pyridine
CID 21333353
2-Bromo-5-[tris[3-(trifluoromethyl)phenyl]methyl]pyridine
CID 21333401
5-[[2,3-Bis(4-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333402
4-Bromo-1-ethyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;iodide
CID 23345681

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139731090) is 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Brc1cccc(C[n+]2ccccc2)c1.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.
What is the InChIKey of 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is VREWJSUAQATETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C12H11BrN/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;13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h1-12H;1-9H,10H2/q-1;+1.
What are the key properties of 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1112.34 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139731090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).