2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C48H25BBrF24N — CID 139739116

IUPAC2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1ccc2c[n+](Cc3ccccc3)ccc2c1.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.C16H13BrN/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;17-16-7-6-15-12-18(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-12H;1-10,12H,11H2/q-1;+1
InChIKeyGKZKMZKFYQCCDU-UHFFFAOYSA-N
MW1162.40 g/mol
LogP15.15
Rot. Bonds6

About 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739116) has the molecular formula C48H25BBrF24N and a molecular weight of 1162.40 g/mol. Its IUPAC name is 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139739116
Molecular FormulaC48H25BBrF24N
Molecular Weight1162.40 g/mol
Exact Mass1161.09
IUPAC Name2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1ccc2c[n+](Cc3ccccc3)ccc2c1.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.C16H13BrN/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;17-16-7-6-15-12-18(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-12H;1-10,12H,11H2/q-1;+1
InChIKeyGKZKMZKFYQCCDU-UHFFFAOYSA-N
XLogP15.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.40
LogP ≤ 515.15
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

3-(6-Bromonaphthalen-2-yl)pyridine
CID 11558270
6-Bromo-2-methylisoquinolin-2-ium iodide
CID 101043644
6-Bromo-8-methylisoquinoline
CID 22607342
6-Fluoro-7-bromoisoquinoline
CID 53402964
6-Bromo-7-fluoroisoquinoline
CID 66727226
Isoquinoline, 6-bromo-5-fluoro-
CID 118798101
7-Bromo-1-fluoroisoquinoline
CID 118990193
N-octadecylisoquinolinium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 129830401
[Isoquinyl-br]
CID 85727956
4-(10-Bromoanthracen-9-yl)-2-fluoro-1-methylpyridin-1-ium iodide
CID 154926382
5-[[2,3-Bis(2-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333347
5-[[2,3-Bis(3-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333352

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739116) is 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Brc1ccc2c[n+](Cc3ccccc3)ccc2c1.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 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is GKZKMZKFYQCCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H13BrN/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;17-16-7-6-15-12-18(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-12H;1-10,12H,11H2/q-1;+1.
What are the key properties of 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1162.40 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).