2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C53H34BF24NO2 — CID 139740011

IUPAC2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)(C)Oc1ccc(C(=O)C[n+]2ccc3ccccc3c2)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.C21H22NO2/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;1-21(2,3)24-19-10-8-17(9-11-19)20(23)15-22-13-12-16-6-4-5-7-18(16)14-22/h1-12H;4-14H,15H2,1-3H3/q-1;+1
InChIKeyCQJCRQHLSDWLTH-UHFFFAOYSA-N
MW1183.62 g/mol
LogP15.40
Rot. Bonds8

About 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740011) has the molecular formula C53H34BF24NO2 and a molecular weight of 1183.62 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139740011
Molecular FormulaC53H34BF24NO2
Molecular Weight1183.62 g/mol
Exact Mass1183.23
IUPAC Name2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)(C)Oc1ccc(C(=O)C[n+]2ccc3ccccc3c2)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.C21H22NO2/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;1-21(2,3)24-19-10-8-17(9-11-19)20(23)15-22-13-12-16-6-4-5-7-18(16)14-22/h1-12H;4-14H,15H2,1-3H3/q-1;+1
InChIKeyCQJCRQHLSDWLTH-UHFFFAOYSA-N
XLogP15.40
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.62
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[2-(4-Methoxy-phenyl)-2-oxo-ethyl]-1-methyl-isoquinolinium
CID 16681820
1-[2-(4-Ethoxy-phenyl)-2-oxo-ethyl]-6-methyl-quinolinium
CID 24746931
(4-Methoxyphenyl)(3-pyridin-3-yl-naphthalen-2-yl)methanone
CID 25129462
(3-Fluoro-4-methoxyphenyl)(3-pyridin-3-yl-naphthalen-2-yl)-methanone
CID 25129463
(3-Pyridin-3-yl-naphthalen-2-yl)(4-trifluoromethoxyphenyl)-methanone
CID 25129464
6-methoxy-2-[[1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyridin-1-ium-4-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 145959078
Isoquinolyl 4-methoxyphenyl ketone
CID 693112
(E)-3-isoquinolin-6-yl-1-(4-methoxyphenyl)prop-2-en-1-one
CID 172447233
1-(5'-(4-(tert-Butyl)phenyl)-4'-(4-methoxyphenyl)-3'-phenyl-6'-(pyridin-4-yl)-4''-(trifluoromethyl)-[1,1':2',1''-terphenyl]-4-yl)ethan-1-one
CID 86341893
trans-Dipyridinebis[3,3,3-trifluoro-1-(4-methoxybenzoyl)prop-1-en-2-olato]cobalt(II)
CID 139073771
Bis{1-[4-(benzyloxy)phenyl]-4,4,4-trifluorobutane-1,3-dionato(1-)}dipyridinecobalt(II)
CID 139082227
1-(4-Methoxyphenyl)-2-(1-methyl-2-isoquinolin-2-iumyl)ethanone
CID 1563261

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740011) is 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)(C)Oc1ccc(C(=O)C[n+]2ccc3ccccc3c2)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 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is CQJCRQHLSDWLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C21H22NO2/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;1-21(2,3)24-19-10-8-17(9-11-19)20(23)15-22-13-12-16-6-4-5-7-18(16)14-22/h1-12H;4-14H,15H2,1-3H3/q-1;+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1183.62 g/mol, XLogP of 15.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).