1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C45H25BBrF24N — CID 139730798

IUPAC1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrCc1cc[n+](Cc2ccccc2)cc1.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.C13H13BrN/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;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-12H;1-9H,10-11H2/q-1;+1
InChIKeyKWWPWXDYOZKTRB-UHFFFAOYSA-N
MW1126.37 g/mol
LogP14.13
Rot. Bonds7

About 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730798) has the molecular formula C45H25BBrF24N and a molecular weight of 1126.37 g/mol. Its IUPAC name is 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730798
Molecular FormulaC45H25BBrF24N
Molecular Weight1126.37 g/mol
Exact Mass1125.09
IUPAC Name1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrCc1cc[n+](Cc2ccccc2)cc1.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.C13H13BrN/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;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-12H;1-9H,10-11H2/q-1;+1
InChIKeyKWWPWXDYOZKTRB-UHFFFAOYSA-N
XLogP14.13
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.37
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

1-(Triphenylmethyl)pyridinium tetrafluoroborate
CID 9909412
4-Phenyl-1-[[3-[3-[(4-phenylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 52952035
Pyridine, 4,4'-((2,2'''',3,3'''',5,5'''',6,6''''-octafluoro(1,1':3',1'':3'',1''':3''',1''''-quinquephenyl)-4,4''''-diyl)bis(methylene))bis-
CID 12158472
N-octadecylisoquinolinium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 129830401
N-Benzyl-4-(3,5-bis(trifluoromethyl)phenyl)pyridinium Iodide
CID 134821085
Chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide
CID 139100591
2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide
CID 139159104
Bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139159105
2-Bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139161816
4-Methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139180587
Bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139204956
[1-(2-Bromoprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 168302812

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730798) is 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is BrCc1cc[n+](Cc2ccccc2)cc1.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-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is KWWPWXDYOZKTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C13H13BrN/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;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-12H;1-9H,10-11H2/q-1;+1.
What are the key properties of 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1126.37 g/mol, XLogP of 14.13, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).