5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate

C67H54Br2N8O12Si — CID 158452223

IUPAC5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate
SMILESC#Cc1ccc(C(=O)OC)nc1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cn1.COC(=O)c1ccc(C#C[Si](C)(C)C)cn1.Nc1ccc(C#CC#Cc2ccc(C(=O)O)nc2)cc1.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/C17H12N2O2.C16H10N2O2.C12H15NO2Si.C9H7NO2.C7H6BrNO2.C6H4BrNO2/c1-21-17(20)16-11-8-14(12-19-16)5-3-2-4-13-6-9-15(18)10-7-13;17-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15(16(19)20)18-11-13;1-15-12(14)11-6-5-10(9-13-11)7-8-16(2,3)4;1-3-7-4-5-8(10-6-7)9(11)12-2;1-11-7(10)6-3-2-5(8)4-9-6;7-4-1-2-5(6(9)10)8-3-4/h6-12H,18H2,1H3;5-11H,17H2,(H,19,20);5-6,9H,1-4H3;1,4-6H,2H3;2-4H,1H3;1-3H,(H,9,10)
InChIKeyHEDFIXMCRSTSGU-UHFFFAOYSA-N
MW1351.11 g/mol
LogP9.74
Rot. Bonds6

About 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate

5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate (PubChem CID 158452223) has the molecular formula C67H54Br2N8O12Si and a molecular weight of 1351.11 g/mol. Its IUPAC name is 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate
PubChem CID158452223
Molecular FormulaC67H54Br2N8O12Si
Molecular Weight1351.11 g/mol
Exact Mass1348.20
IUPAC Name5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate
SMILESC#Cc1ccc(C(=O)OC)nc1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cn1.COC(=O)c1ccc(C#C[Si](C)(C)C)cn1.Nc1ccc(C#CC#Cc2ccc(C(=O)O)nc2)cc1.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/C17H12N2O2.C16H10N2O2.C12H15NO2Si.C9H7NO2.C7H6BrNO2.C6H4BrNO2/c1-21-17(20)16-11-8-14(12-19-16)5-3-2-4-13-6-9-15(18)10-7-13;17-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15(16(19)20)18-11-13;1-15-12(14)11-6-5-10(9-13-11)7-8-16(2,3)4;1-3-7-4-5-8(10-6-7)9(11)12-2;1-11-7(10)6-3-2-5(8)4-9-6;7-4-1-2-5(6(9)10)8-3-4/h6-12H,18H2,1H3;5-11H,17H2,(H,19,20);5-6,9H,1-4H3;1,4-6H,2H3;2-4H,1H3;1-3H,(H,9,10)
InChIKeyHEDFIXMCRSTSGU-UHFFFAOYSA-N
XLogP9.74
TPSA309.18 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.11
LogP ≤ 59.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate?
The IUPAC name of 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate (CID 158452223) is 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate.
What is the SMILES notation for 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate?
The canonical SMILES for 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate is C#Cc1ccc(C(=O)OC)nc1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cn1.COC(=O)c1ccc(C#C[Si](C)(C)C)cn1.Nc1ccc(C#CC#Cc2ccc(C(=O)O)nc2)cc1.O=C(O)c1ccc(Br)cn1.
What is the InChIKey of 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate?
The InChIKey is HEDFIXMCRSTSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2.C16H10N2O2.C12H15NO2Si.C9H7NO2.C7H6BrNO2.C6H4BrNO2/c1-21-17(20)16-11-8-14(12-19-16)5-3-2-4-13-6-9-15(18)10-7-13;17-14-8-5-12(6-9-14)3-1-2-4-13-7-10-15(16(19)20)18-11-13;1-15-12(14)11-6-5-10(9-13-11)7-8-16(2,3)4;1-3-7-4-5-8(10-6-7)9(11)12-2;1-11-7(10)6-3-2-5(8)4-9-6;7-4-1-2-5(6(9)10)8-3-4/h6-12H,18H2,1H3;5-11H,17H2,(H,19,20);5-6,9H,1-4H3;1,4-6H,2H3;2-4H,1H3;1-3H,(H,9,10).
What are the key properties of 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate?
5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate has a molecular weight of 1351.11 g/mol, XLogP of 9.74, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylic acid;5-bromopyridine-2-carboxylic acid;methyl 5-[4-(4-aminophenyl)buta-1,3-diynyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;methyl 5-ethynylpyridine-2-carboxylate;methyl 5-(2-trimethylsilylethynyl)pyridine-2-carboxylate is sourced from PubChem (CID 158452223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).