5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C84H114B3ClN14O12 — CID 161065806

IUPAC5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESC.C.CB1OB(C)OB(C)O1.CC(C)(C)c1cnc(Cl)c([N+](=O)[O-])c1.Cc1ncc(C(C)(C)C)cc1N.Cc1ncc(C(C)(C)C)cc1N.Cc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccncc3)c2n1C.Cc1ncc(C(C)(C)C)cc1[N+](=O)[O-].Cn1c(C(=O)O)cc2cccc(Oc3ccncc3)c21.[H][H]
InChIInChI=1S/C25H26N4O2.C15H12N2O3.C10H14N2O2.2C10H16N2.C9H11ClN2O2.C3H9B3O3.2CH4.H2/c1-16-20(14-18(15-27-16)25(2,3)4)28-24(30)21-13-17-7-6-8-22(23(17)29(21)5)31-19-9-11-26-12-10-19;1-17-12(15(18)19)9-10-3-2-4-13(14(10)17)20-11-5-7-16-8-6-11;1-7-9(12(13)14)5-8(6-11-7)10(2,3)4;2*1-7-9(11)5-8(6-12-7)10(2,3)4;1-9(2,3)6-4-7(12(13)14)8(10)11-5-6;1-4-7-5(2)9-6(3)8-4;;;/h6-15H,1-5H3,(H,28,30);2-9H,1H3,(H,18,19);5-6H,1-4H3;2*5-6H,11H2,1-4H3;4-5H,1-3H3;1-3H3;2*1H4;1H
InChIKeyUDZUEKQLYOJQIB-UHFFFAOYSA-N
MW1579.81 g/mol
LogP20.68
Rot. Bonds9

About 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 161065806) has the molecular formula C84H114B3ClN14O12 and a molecular weight of 1579.81 g/mol. Its IUPAC name is 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Name5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
PubChem CID161065806
Molecular FormulaC84H114B3ClN14O12
Molecular Weight1579.81 g/mol
Exact Mass1578.87
IUPAC Name5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESC.C.CB1OB(C)OB(C)O1.CC(C)(C)c1cnc(Cl)c([N+](=O)[O-])c1.Cc1ncc(C(C)(C)C)cc1N.Cc1ncc(C(C)(C)C)cc1N.Cc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccncc3)c2n1C.Cc1ncc(C(C)(C)C)cc1[N+](=O)[O-].Cn1c(C(=O)O)cc2cccc(Oc3ccncc3)c21.[H][H]
InChIInChI=1S/C25H26N4O2.C15H12N2O3.C10H14N2O2.2C10H16N2.C9H11ClN2O2.C3H9B3O3.2CH4.H2/c1-16-20(14-18(15-27-16)25(2,3)4)28-24(30)21-13-17-7-6-8-22(23(17)29(21)5)31-19-9-11-26-12-10-19;1-17-12(15(18)19)9-10-3-2-4-13(14(10)17)20-11-5-7-16-8-6-11;1-7-9(12(13)14)5-8(6-11-7)10(2,3)4;2*1-7-9(11)5-8(6-12-7)10(2,3)4;1-9(2,3)6-4-7(12(13)14)8(10)11-5-6;1-4-7-5(2)9-6(3)8-4;;;/h6-15H,1-5H3,(H,28,30);2-9H,1H3,(H,18,19);5-6H,1-4H3;2*5-6H,11H2,1-4H3;4-5H,1-3H3;1-3H3;2*1H4;1H
InChIKeyUDZUEKQLYOJQIB-UHFFFAOYSA-N
XLogP20.68
TPSA350.96 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.81
LogP ≤ 520.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane with MolForge

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Launch Full Analysis

Related Compounds

bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;methane;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
CID 157976483
bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
CID 158377552
5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 159066957
3-amino-5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-3-nitro-1H-pyridin-2-one;N-(5-tert-butyl-2-oxo-1H-pyridin-3-yl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen
CID 159086698
3-amino-5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-3-nitro-1H-pyridin-2-one;N-(5-tert-butyl-2-oxo-1H-pyridin-3-yl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen
CID 159650277
5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;5-tert-butyl-2-methylpyridin-3-amine;N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;2-methyl-5-propan-2-ylpyridin-3-amine;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 159981611
bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;cyclopropane;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
CID 161211768

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 161065806) is 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is C.C.CB1OB(C)OB(C)O1.CC(C)(C)c1cnc(Cl)c([N+](=O)[O-])c1.Cc1ncc(C(C)(C)C)cc1N.Cc1ncc(C(C)(C)C)cc1N.Cc1ncc(C(C)(C)C)cc1NC(=O)c1cc2cccc(Oc3ccncc3)c2n1C.Cc1ncc(C(C)(C)C)cc1[N+](=O)[O-].Cn1c(C(=O)O)cc2cccc(Oc3ccncc3)c21.[H][H].
What is the InChIKey of 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is UDZUEKQLYOJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C15H12N2O3.C10H14N2O2.2C10H16N2.C9H11ClN2O2.C3H9B3O3.2CH4.H2/c1-16-20(14-18(15-27-16)25(2,3)4)28-24(30)21-13-17-7-6-8-22(23(17)29(21)5)31-19-9-11-26-12-10-19;1-17-12(15(18)19)9-10-3-2-4-13(14(10)17)20-11-5-7-16-8-6-11;1-7-9(12(13)14)5-8(6-11-7)10(2,3)4;2*1-7-9(11)5-8(6-12-7)10(2,3)4;1-9(2,3)6-4-7(12(13)14)8(10)11-5-6;1-4-7-5(2)9-6(3)8-4;;;/h6-15H,1-5H3,(H,28,30);2-9H,1H3,(H,18,19);5-6H,1-4H3;2*5-6H,11H2,1-4H3;4-5H,1-3H3;1-3H3;2*1H4;1H.
What are the key properties of 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 1579.81 g/mol, XLogP of 20.68, 9 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 161065806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).