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

C67H62BF24NO2 — CID 139739048

IUPAC2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(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/C35H50NO2.C32H12BF24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-38-34-24-22-32(23-25-34)35(37)30-36-27-26-31-20-17-18-21-33(31)29-36;34-25(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/h17-18,20-27,29H,2-16,19,28,30H2,1H3;1-12H/q+1;-1
InChIKeySLLDGRDFMUMJNN-UHFFFAOYSA-N
MW1380.00 g/mol
LogP20.86
Rot. Bonds25

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

2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139739048) has the molecular formula C67H62BF24NO2 and a molecular weight of 1380.00 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139739048
Molecular FormulaC67H62BF24NO2
Molecular Weight1380.00 g/mol
Exact Mass1379.45
IUPAC Name2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(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/C35H50NO2.C32H12BF24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-38-34-24-22-32(23-25-34)35(37)30-36-27-26-31-20-17-18-21-33(31)29-36;34-25(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/h17-18,20-27,29H,2-16,19,28,30H2,1H3;1-12H/q+1;-1
InChIKeySLLDGRDFMUMJNN-UHFFFAOYSA-N
XLogP20.86
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001380.00
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-[[3-Acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118557887
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
4-(3-(Diethylamino)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953211
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
Phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide
CID 91970451
(4-Methoxyphenyl)-(6-methoxy-3-pyridin-3-ylnaphthalen-2-yl)methanone
CID 25131496

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139739048) is 2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCCCCOc1ccc(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-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is SLLDGRDFMUMJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50NO2.C32H12BF24/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-38-34-24-22-32(23-25-34)35(37)30-36-27-26-31-20-17-18-21-33(31)29-36;34-25(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/h17-18,20-27,29H,2-16,19,28,30H2,1H3;1-12H/q+1;-1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-isoquinolin-2-ium-2-yl-1-(4-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1380.00 g/mol, XLogP of 20.86, 25 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-octadecoxyphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139739048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).