3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane)

C229H202BrF6IN18O5P8Pd2Si — CID 161291304

About 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane)

3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane) (PubChem CID 161291304) has the molecular formula C229H202BrF6IN18O5P8Pd2Si and a molecular weight of 4095.77 g/mol. Its IUPAC name is 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane).

Molecular Properties

• Compound Name: 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane)
• PubChem CID: 161291304
• Molecular Formula: C229H202BrF6IN18O5P8Pd2Si
• Molecular Weight: 4095.77 g/mol
• Exact Mass: 4091.00
• IUPAC Name: 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane)
• SMILES: Brc1cnc2cccnn12.C#C[Si](C)(C)C.C#Cc1cnc2cccnn12.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1I.[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H27F3N6O.8C18H15P.C16H11N3O2.C13H18F3N3.C8H7IO2.C8H5N3.C6H4BrN3.C5H10Si.2Pd/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;8*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;7-5-4-8-6-2-1-3-9-10(5)6;1-5-6(2,3)4;;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);8*1-15H;2-5,8-10H,1H3,(H,20,21);2-3,8H,4-7,9,17H2,1H3;2-4H,1H3,(H,10,11);1,3-6H;1-4H;1H,2-4H3
• InChIKey: VGJMPESQTVJUOL-UHFFFAOYSA-N
• XLogP: 42.18
• TPSA: 263.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 271
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4095.77
LogP ≤ 5	42.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane)?

The IUPAC name of 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane) (CID 161291304) is 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane).

What is the SMILES notation for 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane)?

The canonical SMILES for 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane) is Brc1cnc2cccnn12.C#C[Si](C)(C)C.C#Cc1cnc2cccnn12.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1I.[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane)?

The InChIKey is VGJMPESQTVJUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O.8C18H15P.C16H11N3O2.C13H18F3N3.C8H7IO2.C8H5N3.C6H4BrN3.C5H10Si.2Pd/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;8*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;1-5-2-3-6(8(10)11)4-7(5)9;1-2-7-6-9-8-4-3-5-10-11(7)8;7-5-4-8-6-2-1-3-9-10(5)6;1-5-6(2,3)4;;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);8*1-15H;2-5,8-10H,1H3,(H,20,21);2-3,8H,4-7,9,17H2,1H3;2-4H,1H3,(H,10,11);1,3-6H;1-4H;1H,2-4H3;;.

What are the key properties of 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane)?

3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane) has a molecular weight of 4095.77 g/mol, XLogP of 42.18, 32 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoimidazo[1,2-b]pyridazine;3-ethynylimidazo[1,2-b]pyridazine;ethynyl(trimethyl)silane;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-iodo-4-methylbenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;bis(palladium);octakis(triphenylphosphane) is sourced from PubChem (CID 161291304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).