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

C48H25BBrF24N — CID 139741839

IUPAC1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1cc[n+](Cc2ccccc2)c2ccccc12.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;17-15-10-11-18(12-13-6-2-1-3-7-13)16-9-5-4-8-14(15)16/h1-12H;1-11H,12H2/q-1;+1
InChIKeyVARSDUNTMIEWNY-UHFFFAOYSA-N
MW1162.40 g/mol
LogP15.15
Rot. Bonds6

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

1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139741839) has the molecular formula C48H25BBrF24N and a molecular weight of 1162.40 g/mol. Its IUPAC name is 1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139741839
Molecular FormulaC48H25BBrF24N
Molecular Weight1162.40 g/mol
Exact Mass1161.09
IUPAC Name1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESBrc1cc[n+](Cc2ccccc2)c2ccccc12.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;17-15-10-11-18(12-13-6-2-1-3-7-13)16-9-5-4-8-14(15)16/h1-12H;1-11H,12H2/q-1;+1
InChIKeyVARSDUNTMIEWNY-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

1-Benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
6-[[4,4-Difluoro-3-(2-phenylethyl)piperidin-1-yl]methyl]quinoline
CID 134136119
3-(3-Bromophenyl)quinoline
CID 19889421
8-(4-Bromophenyl)quinoline
CID 122474029
N-(4-bromophenyl)-6-(trifluoromethyl)quinolin-4-amine
CID 52092878
N-(3-bromophenyl)-6-(trifluoromethyl)quinolin-4-amine
CID 52092880
1-[5-[3-(5-Quinolin-1-ium-1-ylpentyl)phenyl]pentyl]quinolin-1-ium dibromide
CID 24743278
3-Bromo-6-methylquinoline
CID 12465620
4-Bromo-8-fluoroquinoline
CID 17040075
4-Bromo-6-fluoroquinoline
CID 17976318
3-Bromo-6-fluoroquinoline
CID 18186204
4-Bromo-8-(trifluoromethyl)quinoline
CID 21277369

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139741839) is 1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is Brc1cc[n+](Cc2ccccc2)c2ccccc12.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-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is VARSDUNTMIEWNY-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;17-15-10-11-18(12-13-6-2-1-3-7-13)16-9-5-4-8-14(15)16/h1-12H;1-11H,12H2/q-1;+1.
What are the key properties of 1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-4-bromoquinolin-1-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 1-benzyl-4-bromoquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139741839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).