2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate

C170H243ClN22O11S2 — CID 159342674

IUPAC2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(-c2ccccc2)cn1.CC(C)(C)c1ccc(C(=O)O)cn1.CC(C)(C)c1ccc(CC(=O)O)cn1.CC(C)(C)c1ccc(CCC(=O)O)cn1.CC(C)(C)c1ccc(Cl)cn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CCNC(=O)c1ccc(C(C)(C)C)nc1.CCOC(=O)c1ccc(C(C)(C)C)nc1.COc1ccc(C(C)(C)C)nc1.COc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)s1.Cc1nsc(C(C)(C)C)n1.[C-]#[N+]c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C15H17N.C12H18N2O.2C12H17NO2.C11H15NO2.C10H12N2.C10H13NO2.2C10H15NO.2C10H15N.C9H12ClN.C9H13N.C8H12N2.C8H13NS.C7H12N2S.C7H12N2/c1-15(2,3)14-10-9-13(11-16-14)12-7-5-4-6-8-12;1-5-13-11(15)9-6-7-10(14-8-9)12(2,3)4;1-12(2,3)10-6-4-9(8-13-10)5-7-11(14)15;1-5-15-11(14)9-6-7-10(13-8-9)12(2,3)4;1-11(2,3)9-5-4-8(7-12-9)6-10(13)14;1-10(2,3)9-6-5-8(11-4)7-12-9;1-10(2,3)8-5-4-7(6-11-8)9(12)13;2*1-10(2,3)9-6-5-8(12-4)7-11-9;2*1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)8-5-4-7(10)6-11-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-6-5-9-7(10-6)8(2,3)4;1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-4-8-5-9-6/h4-11H,1-3H3;6-8H,5H2,1-4H3,(H,13,15);4,6,8H,5,7H2,1-3H3,(H,14,15);6-8H,5H2,1-4H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-3H3;4-6H,1-3H3,(H,12,13);2*5-7H,1-4H3;2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;5H,1-4H3;1-4H3;4-5H,1-3H3,(H,8,9)
InChIKeyLGIDIUXMOHJRCN-UHFFFAOYSA-N
MW2870.54 g/mol
LogP42.08
Rot. Bonds13

About 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate

2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate (PubChem CID 159342674) has the molecular formula C170H243ClN22O11S2 and a molecular weight of 2870.54 g/mol. Its IUPAC name is 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate
PubChem CID159342674
Molecular FormulaC170H243ClN22O11S2
Molecular Weight2870.54 g/mol
Exact Mass2867.83
IUPAC Name2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(-c2ccccc2)cn1.CC(C)(C)c1ccc(C(=O)O)cn1.CC(C)(C)c1ccc(CC(=O)O)cn1.CC(C)(C)c1ccc(CCC(=O)O)cn1.CC(C)(C)c1ccc(Cl)cn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CCNC(=O)c1ccc(C(C)(C)C)nc1.CCOC(=O)c1ccc(C(C)(C)C)nc1.COc1ccc(C(C)(C)C)nc1.COc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)s1.Cc1nsc(C(C)(C)C)n1.[C-]#[N+]c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C15H17N.C12H18N2O.2C12H17NO2.C11H15NO2.C10H12N2.C10H13NO2.2C10H15NO.2C10H15N.C9H12ClN.C9H13N.C8H12N2.C8H13NS.C7H12N2S.C7H12N2/c1-15(2,3)14-10-9-13(11-16-14)12-7-5-4-6-8-12;1-5-13-11(15)9-6-7-10(14-8-9)12(2,3)4;1-12(2,3)10-6-4-9(8-13-10)5-7-11(14)15;1-5-15-11(14)9-6-7-10(13-8-9)12(2,3)4;1-11(2,3)9-5-4-8(7-12-9)6-10(13)14;1-10(2,3)9-6-5-8(11-4)7-12-9;1-10(2,3)8-5-4-7(6-11-8)9(12)13;2*1-10(2,3)9-6-5-8(12-4)7-11-9;2*1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)8-5-4-7(10)6-11-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-6-5-9-7(10-6)8(2,3)4;1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-4-8-5-9-6/h4-11H,1-3H3;6-8H,5H2,1-4H3,(H,13,15);4,6,8H,5,7H2,1-3H3,(H,14,15);6-8H,5H2,1-4H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-3H3;4-6H,1-3H3,(H,12,13);2*5-7H,1-4H3;2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;5H,1-4H3;1-4H3;4-5H,1-3H3,(H,8,9)
InChIKeyLGIDIUXMOHJRCN-UHFFFAOYSA-N
XLogP42.08
TPSA450.82 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds13
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002870.54
LogP ≤ 542.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate?
The IUPAC name of 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate (CID 159342674) is 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate.
What is the SMILES notation for 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate?
The canonical SMILES for 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate is CC(C)(C)c1ccc(-c2ccccc2)cn1.CC(C)(C)c1ccc(C(=O)O)cn1.CC(C)(C)c1ccc(CC(=O)O)cn1.CC(C)(C)c1ccc(CCC(=O)O)cn1.CC(C)(C)c1ccc(Cl)cn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CCNC(=O)c1ccc(C(C)(C)C)nc1.CCOC(=O)c1ccc(C(C)(C)C)nc1.COc1ccc(C(C)(C)C)nc1.COc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)s1.Cc1nsc(C(C)(C)C)n1.[C-]#[N+]c1ccc(C(C)(C)C)nc1.
What is the InChIKey of 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate?
The InChIKey is LGIDIUXMOHJRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C12H18N2O.2C12H17NO2.C11H15NO2.C10H12N2.C10H13NO2.2C10H15NO.2C10H15N.C9H12ClN.C9H13N.C8H12N2.C8H13NS.C7H12N2S.C7H12N2/c1-15(2,3)14-10-9-13(11-16-14)12-7-5-4-6-8-12;1-5-13-11(15)9-6-7-10(14-8-9)12(2,3)4;1-12(2,3)10-6-4-9(8-13-10)5-7-11(14)15;1-5-15-11(14)9-6-7-10(13-8-9)12(2,3)4;1-11(2,3)9-5-4-8(7-12-9)6-10(13)14;1-10(2,3)9-6-5-8(11-4)7-12-9;1-10(2,3)8-5-4-7(6-11-8)9(12)13;2*1-10(2,3)9-6-5-8(12-4)7-11-9;2*1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)8-5-4-7(10)6-11-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-6-5-9-7(10-6)8(2,3)4;1-5-8-6(10-9-5)7(2,3)4;1-7(2,3)6-4-8-5-9-6/h4-11H,1-3H3;6-8H,5H2,1-4H3,(H,13,15);4,6,8H,5,7H2,1-3H3,(H,14,15);6-8H,5H2,1-4H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-3H3;4-6H,1-3H3,(H,12,13);2*5-7H,1-4H3;2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;5H,1-4H3;1-4H3;4-5H,1-3H3,(H,8,9).
What are the key properties of 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate?
2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate has a molecular weight of 2870.54 g/mol, XLogP of 42.08, 13 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloropyridine;6-tert-butyl-N-ethylpyridine-3-carboxamide;5-tert-butyl-1H-imidazole;2-tert-butyl-5-isocyanopyridine;bis(2-tert-butyl-5-methoxypyridine);bis(2-tert-butyl-5-methylpyridine);5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenylpyridine;2-tert-butylpyrazine;2-tert-butylpyridine;6-tert-butylpyridine-3-carboxylic acid;2-(6-tert-butyl-3-pyridinyl)acetic acid;3-(6-tert-butyl-3-pyridinyl)propanoic acid;ethyl 6-tert-butylpyridine-3-carboxylate is sourced from PubChem (CID 159342674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).