sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide

C82H116BBr4Cl2N6NaO14 — CID 158471267

IUPACsodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide
SMILESBrc1cncc(Br)c1.C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cncc(C(=C)C)c1C(=O)OCCC.CC(C)c1cncc(C(C)C)c1C(=O)Cl.CC(C)c1cncc(C(C)C)c1C(=O)O.CCCOC(=O)Cl.CCCOC(=O)c1c(Br)cncc1Br.CCCOC(=O)c1c(C(C)C)cncc1C(C)C.[Na+].[OH-]
InChIInChI=1S/C15H23NO2.C15H19NO2.C12H16ClNO.C12H17NO2.C9H17BO2.C9H9Br2NO2.C5H3Br2N.C4H7ClO2.CH4.Na.H2O/c2*1-6-7-18-15(17)14-12(10(2)3)8-16-9-13(14)11(4)5;1-7(2)9-5-14-6-10(8(3)4)11(9)12(13)15;1-7(2)9-5-13-6-10(8(3)4)11(9)12(14)15;1-7(2)10-11-8(3,4)9(5,6)12-10;1-2-3-14-9(13)8-6(10)4-12-5-7(8)11;6-4-1-5(7)3-8-2-4;1-2-3-7-4(5)6;;;/h8-11H,6-7H2,1-5H3;8-9H,2,4,6-7H2,1,3,5H3;5-8H,1-4H3;5-8H,1-4H3,(H,14,15);1H2,2-6H3;4-5H,2-3H2,1H3;1-3H;2-3H2,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyHGJMLEOMARRCMO-UHFFFAOYSA-M
MW1834.18 g/mol
LogP21.55
Rot. Bonds22

About sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide

sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide (PubChem CID 158471267) has the molecular formula C82H116BBr4Cl2N6NaO14 and a molecular weight of 1834.18 g/mol. Its IUPAC name is sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide.

Molecular Properties

Compound Namesodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide
PubChem CID158471267
Molecular FormulaC82H116BBr4Cl2N6NaO14
Molecular Weight1834.18 g/mol
Exact Mass1828.47
IUPAC Namesodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide
SMILESBrc1cncc(Br)c1.C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cncc(C(=C)C)c1C(=O)OCCC.CC(C)c1cncc(C(C)C)c1C(=O)Cl.CC(C)c1cncc(C(C)C)c1C(=O)O.CCCOC(=O)Cl.CCCOC(=O)c1c(Br)cncc1Br.CCCOC(=O)c1c(C(C)C)cncc1C(C)C.[Na+].[OH-]
InChIInChI=1S/C15H23NO2.C15H19NO2.C12H16ClNO.C12H17NO2.C9H17BO2.C9H9Br2NO2.C5H3Br2N.C4H7ClO2.CH4.Na.H2O/c2*1-6-7-18-15(17)14-12(10(2)3)8-16-9-13(14)11(4)5;1-7(2)9-5-14-6-10(8(3)4)11(9)12(13)15;1-7(2)9-5-13-6-10(8(3)4)11(9)12(14)15;1-7(2)10-11-8(3,4)9(5,6)12-10;1-2-3-14-9(13)8-6(10)4-12-5-7(8)11;6-4-1-5(7)3-8-2-4;1-2-3-7-4(5)6;;;/h8-11H,6-7H2,1-5H3;8-9H,2,4,6-7H2,1,3,5H3;5-8H,1-4H3;5-8H,1-4H3,(H,14,15);1H2,2-6H3;4-5H,2-3H2,1H3;1-3H;2-3H2,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyHGJMLEOMARRCMO-UHFFFAOYSA-M
XLogP21.55
TPSA285.37 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.18
LogP ≤ 521.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide with MolForge

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Related Compounds

3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate
CID 157450361
5-Bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 160591616
5-Bromo-2-chloropyridine-3-carboxylic acid;carbanide;palladium;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 160712917

Frequently Asked Questions

What is the IUPAC name of sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide?
The IUPAC name of sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide (CID 158471267) is sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide.
What is the SMILES notation for sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide?
The canonical SMILES for sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide is Brc1cncc(Br)c1.C.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cncc(C(=C)C)c1C(=O)OCCC.CC(C)c1cncc(C(C)C)c1C(=O)Cl.CC(C)c1cncc(C(C)C)c1C(=O)O.CCCOC(=O)Cl.CCCOC(=O)c1c(Br)cncc1Br.CCCOC(=O)c1c(C(C)C)cncc1C(C)C.[Na+].[OH-].
What is the InChIKey of sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide?
The InChIKey is HGJMLEOMARRCMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO2.C15H19NO2.C12H16ClNO.C12H17NO2.C9H17BO2.C9H9Br2NO2.C5H3Br2N.C4H7ClO2.CH4.Na.H2O/c2*1-6-7-18-15(17)14-12(10(2)3)8-16-9-13(14)11(4)5;1-7(2)9-5-14-6-10(8(3)4)11(9)12(13)15;1-7(2)9-5-13-6-10(8(3)4)11(9)12(14)15;1-7(2)10-11-8(3,4)9(5,6)12-10;1-2-3-14-9(13)8-6(10)4-12-5-7(8)11;6-4-1-5(7)3-8-2-4;1-2-3-7-4(5)6;;;/h8-11H,6-7H2,1-5H3;8-9H,2,4,6-7H2,1,3,5H3;5-8H,1-4H3;5-8H,1-4H3,(H,14,15);1H2,2-6H3;4-5H,2-3H2,1H3;1-3H;2-3H2,1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide?
sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide has a molecular weight of 1834.18 g/mol, XLogP of 21.55, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,5-dibromopyridine;3,5-di(propan-2-yl)pyridine-4-carbonyl chloride;3,5-di(propan-2-yl)pyridine-4-carboxylic acid;methane;propyl 3,5-bis(prop-1-en-2-yl)pyridine-4-carboxylate;propyl carbonochloridate;propyl 3,5-dibromopyridine-4-carboxylate;propyl 3,5-di(propan-2-yl)pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane;hydroxide is sourced from PubChem (CID 158471267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).