3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate

C38H29BBrN8O6+ — CID 163871606

IUPAC3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate
SMILESBrC1=[C+]N=C2C=CC(c3ccncc3)=NN12.COC(=O)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.COC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C19H14N4O2.C11H6BrN4.C8H9BO4/c1-25-19(24)15-4-2-14(3-5-15)17-12-21-18-7-6-16(22-23(17)18)13-8-10-20-11-9-13;12-10-7-14-11-2-1-9(15-16(10)11)8-3-5-13-6-4-8;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-12H,1H3;1-6H;2-5,11-12H,1H3/q;+1;
InChIKeyPLHGWRZHJOPHBG-UHFFFAOYSA-N
MW784.42 g/mol
LogP4.46
Rot. Bonds6

About 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate

3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate (PubChem CID 163871606) has the molecular formula C38H29BBrN8O6+ and a molecular weight of 784.42 g/mol. Its IUPAC name is 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate.

Molecular Properties

Compound Name3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate
PubChem CID163871606
Molecular FormulaC38H29BBrN8O6+
Molecular Weight784.42 g/mol
Exact Mass783.15
IUPAC Name3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate
SMILESBrC1=[C+]N=C2C=CC(c3ccncc3)=NN12.COC(=O)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.COC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C19H14N4O2.C11H6BrN4.C8H9BO4/c1-25-19(24)15-4-2-14(3-5-15)17-12-21-18-7-6-16(22-23(17)18)13-8-10-20-11-9-13;12-10-7-14-11-2-1-9(15-16(10)11)8-3-5-13-6-4-8;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-12H,1H3;1-6H;2-5,11-12H,1H3/q;+1;
InChIKeyPLHGWRZHJOPHBG-UHFFFAOYSA-N
XLogP4.46
TPSA176.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate?
The IUPAC name of 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate (CID 163871606) is 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate.
What is the SMILES notation for 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate?
The canonical SMILES for 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate is BrC1=[C+]N=C2C=CC(c3ccncc3)=NN12.COC(=O)c1ccc(-c2cnc3ccc(-c4ccncc4)nn23)cc1.COC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate?
The InChIKey is PLHGWRZHJOPHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2.C11H6BrN4.C8H9BO4/c1-25-19(24)15-4-2-14(3-5-15)17-12-21-18-7-6-16(22-23(17)18)13-8-10-20-11-9-13;12-10-7-14-11-2-1-9(15-16(10)11)8-3-5-13-6-4-8;1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-12H,1H3;1-6H;2-5,11-12H,1H3/q;+1;.
What are the key properties of 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate?
3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate has a molecular weight of 784.42 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-pyridin-4-yl-2H-imidazo[1,2-b]pyridazin-2-ylium;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzoate is sourced from PubChem (CID 163871606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).