2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C48H24BBr2F24N — CID 139739574

IUPAC2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1cccc2c(Br)[n+](Cc3ccccc3)ccc12.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.C16H12Br2N/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;17-15-8-4-7-14-13(15)9-10-19(16(14)18)11-12-5-2-1-3-6-12/h1-12H;1-10H,11H2/q-1;+1
InChIKeyNAVRMWJVRGVXQZ-UHFFFAOYSA-N
MW1241.30 g/mol
LogP15.91
Rot. Bonds6

About 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739574) has the molecular formula C48H24BBr2F24N and a molecular weight of 1241.30 g/mol. Its IUPAC name is 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139739574
Molecular FormulaC48H24BBr2F24N
Molecular Weight1241.30 g/mol
Exact Mass1239.00
IUPAC Name2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1cccc2c(Br)[n+](Cc3ccccc3)ccc12.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.C16H12Br2N/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;17-15-8-4-7-14-13(15)9-10-19(16(14)18)11-12-5-2-1-3-6-12/h1-12H;1-10H,11H2/q-1;+1
InChIKeyNAVRMWJVRGVXQZ-UHFFFAOYSA-N
XLogP15.91
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.30
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
5-[[2,3-Bis(4-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333402
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)pyridin-3-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986864
5-[2-Bromo-4-(trifluoromethyl)phenyl]isoquinoline
CID 118124272
1-Benzyl-4-(bromomethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730798
1-(Naphthalen-1-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730804
1-(Naphthalen-2-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730889
1-(Anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730973

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739574) is 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Brc1cccc2c(Br)[n+](Cc3ccccc3)ccc12.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-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is NAVRMWJVRGVXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H12Br2N/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;17-15-8-4-7-14-13(15)9-10-19(16(14)18)11-12-5-2-1-3-6-12/h1-12H;1-10H,11H2/q-1;+1.
What are the key properties of 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1241.30 g/mol, XLogP of 15.91, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,5-dibromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).