lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate

C50H55BrF9K2LiN4O17 — CID 161094956

IUPAClithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate
SMILESC.C.C.CC#N.COC(=O)c1ccc(CBr)cn1.COC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O.O=C(O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O=CO[O-].Oc1cccc(OC(F)(F)F)c1.[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C15H12F3NO4.C14H10F3NO4.C8H8BrNO2.C7H5F3O2.C2H3N.CH2O3.3CH4.2K.Li.2H2O.H/c1-21-14(20)13-6-5-10(8-19-13)9-22-11-3-2-4-12(7-11)23-15(16,17)18;15-14(16,17)22-11-3-1-2-10(6-11)21-8-9-4-5-12(13(19)20)18-7-9;1-12-8(11)7-3-2-6(4-9)5-10-7;8-7(9,10)12-6-3-1-2-5(11)4-6;1-2-3;2-1-4-3;;;;;;;;;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);2-3,5H,4H2,1H3;1-4,11H;1H3;1,3H;3*1H4;;;;2*1H2;/q;;;;;;;;;3*+1;;;-1/p-2
InChIKeyIRWKSZVMBFVAQO-UHFFFAOYSA-L
MW1320.02 g/mol
LogP1.65
Rot. Bonds14

About lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate

lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate (PubChem CID 161094956) has the molecular formula C50H55BrF9K2LiN4O17 and a molecular weight of 1320.02 g/mol. Its IUPAC name is lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate
PubChem CID161094956
Molecular FormulaC50H55BrF9K2LiN4O17
Molecular Weight1320.02 g/mol
Exact Mass1318.20
IUPAC Namelithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate
SMILESC.C.C.CC#N.COC(=O)c1ccc(CBr)cn1.COC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O.O=C(O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O=CO[O-].Oc1cccc(OC(F)(F)F)c1.[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C15H12F3NO4.C14H10F3NO4.C8H8BrNO2.C7H5F3O2.C2H3N.CH2O3.3CH4.2K.Li.2H2O.H/c1-21-14(20)13-6-5-10(8-19-13)9-22-11-3-2-4-12(7-11)23-15(16,17)18;15-14(16,17)22-11-3-1-2-10(6-11)21-8-9-4-5-12(13(19)20)18-7-9;1-12-8(11)7-3-2-6(4-9)5-10-7;8-7(9,10)12-6-3-1-2-5(11)4-6;1-2-3;2-1-4-3;;;;;;;;;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);2-3,5H,4H2,1H3;1-4,11H;1H3;1,3H;3*1H4;;;;2*1H2;/q;;;;;;;;;3*+1;;;-1/p-2
InChIKeyIRWKSZVMBFVAQO-UHFFFAOYSA-L
XLogP1.65
TPSA329.60 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001320.02
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate with MolForge

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Related Compounds

N-(2,2-dimethoxyethyl)-5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxamide
CID 71499321
dipotassium;3-bromopropan-1-ol;deuterio(fluoro)methane;hydride;oxido formate;3-(trifluoromethoxy)phenol;3-[3-(trifluoromethoxy)phenoxy]propan-1-ol
CID 159891363
5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 71150981
dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate
CID 161419586
ethane;3-(trifluoromethoxy)phenol
CID 143201974
1-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 43324698
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
N-(3-methylbutyl)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]pyridine-2-carboxamide
CID 71499487
dipotassium;bromomethylbenzene;8-bromonaphthalen-2-ol;1-bromo-7-phenylmethoxynaphthalene;hydride;oxido formate
CID 161317668
methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate
CID 126715703
2,4-dihydroxybenzaldehyde;4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;methyl 4-(bromomethyl)benzoate;bis(yttrium)
CID 158052005
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate (CID 161094956) is lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate is C.C.C.CC#N.COC(=O)c1ccc(CBr)cn1.COC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O.O=C(O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O=CO[O-].Oc1cccc(OC(F)(F)F)c1.[H-].[K+].[K+].[Li+].[OH-].
What is the InChIKey of lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate?
The InChIKey is IRWKSZVMBFVAQO-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H12F3NO4.C14H10F3NO4.C8H8BrNO2.C7H5F3O2.C2H3N.CH2O3.3CH4.2K.Li.2H2O.H/c1-21-14(20)13-6-5-10(8-19-13)9-22-11-3-2-4-12(7-11)23-15(16,17)18;15-14(16,17)22-11-3-1-2-10(6-11)21-8-9-4-5-12(13(19)20)18-7-9;1-12-8(11)7-3-2-6(4-9)5-10-7;8-7(9,10)12-6-3-1-2-5(11)4-6;1-2-3;2-1-4-3;;;;;;;;;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);2-3,5H,4H2,1H3;1-4,11H;1H3;1,3H;3*1H4;;;;2*1H2;/q;;;;;;;;;3*+1;;;-1/p-2.
What are the key properties of lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate?
lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate has a molecular weight of 1320.02 g/mol, XLogP of 1.65, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 161094956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).