8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide

C47H54ClF2I3N9O7P — CID 157256694

About 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide

8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide (PubChem CID 157256694) has the molecular formula C47H54ClF2I3N9O7P and a molecular weight of 1342.14 g/mol. Its IUPAC name is 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide.

Molecular Properties

• Compound Name: 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide
• PubChem CID: 157256694
• Molecular Formula: C47H54ClF2I3N9O7P
• Molecular Weight: 1342.14 g/mol
• Exact Mass: 1341.07
• IUPAC Name: 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide
• SMILES: CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)O)nc12.COC(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(C)(C)C)c2n1.COC(=O)c1cn2nc(Cl)cc(C(C)(C)C)c2n1.I.II.O.P
• InChI: InChI=1S/C18H18FN3O2.C17H16FN3O2.C12H14ClN3O2.I2.HI.H2O.H3P/c1-18(2,3)13-9-14(11-5-7-12(19)8-6-11)21-22-10-15(17(23)24-4)20-16(13)22;1-17(2,3)12-8-13(10-4-6-11(18)7-5-10)20-21-9-14(16(22)23)19-15(12)21;1-12(2,3)7-5-9(13)15-16-6-8(11(17)18-4)14-10(7)16;1-2;;;/h5-10H,1-4H3;4-9H,1-3H3,(H,22,23);5-6H,1-4H3;;1H;1H2;1H3
• InChIKey: KLABXUBKDZDVKY-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 211.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.14
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide?

The IUPAC name of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide (CID 157256694) is 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide.

What is the SMILES notation for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide?

The canonical SMILES for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide is CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)O)nc12.COC(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(C)(C)C)c2n1.COC(=O)c1cn2nc(Cl)cc(C(C)(C)C)c2n1.I.II.O.P.

What is the InChIKey of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide?

The InChIKey is KLABXUBKDZDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2.C17H16FN3O2.C12H14ClN3O2.I2.HI.H2O.H3P/c1-18(2,3)13-9-14(11-5-7-12(19)8-6-11)21-22-10-15(17(23)24-4)20-16(13)22;1-17(2,3)12-8-13(10-4-6-11(18)7-5-10)20-21-9-14(16(22)23)19-15(12)21;1-12(2,3)7-5-9(13)15-16-6-8(11(17)18-4)14-10(7)16;1-2;;;/h5-10H,1-4H3;4-9H,1-3H3,(H,22,23);5-6H,1-4H3;;1H;1H2;1H3.

What are the key properties of 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide?

8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide has a molecular weight of 1342.14 g/mol, XLogP of 11.24, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;methyl 8-tert-butyl-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate;methyl 8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylate;molecular iodine;phosphane;hydrate;hydroiodide is sourced from PubChem (CID 157256694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).