tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane)

C159H180BrCl5IN13O18P2PdSi4 — CID 157186577

About tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane)

tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane) (PubChem CID 157186577) has the molecular formula C159H180BrCl5IN13O18P2PdSi4 and a molecular weight of 3226.05 g/mol. Its IUPAC name is tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane)
• PubChem CID: 157186577
• Molecular Formula: C159H180BrCl5IN13O18P2PdSi4
• Molecular Weight: 3226.05 g/mol
• Exact Mass: 3219.78
• IUPAC Name: tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane)
• SMILES: C#C[Si](C)(C)C.CC(C)(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)CC3=O)c3cc(C#C[Si](C)(C)C)cc(c32)C1.CC(C)(C)OC(=O)N1CCn2ccc3cc(Br)cc(c32)C1.CC(C)(C)OC(=O)N1CCn2ccc3cc(C#C[Si](C)(C)C)cc(c32)C1.CC(C)(C)OC(=O)N1CCn2ccc3cc(I)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(C#C[Si](C)(C)C)cc13)CN(C(=O)OC(C)(C)C)CC2.Cl[Pd]Cl.O=C(Cl)C(=O)Cl.O=C(Cl)N1CCCCC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C33H34N4O4Si.C24H30N2O5Si.C21H28N2O2Si.2C18H15P.C16H19BrN2O2.C16H19IN2O2.C6H10ClNO.C5H10Si.C2Cl2O2.2ClH.Pd/c1-33(2,3)41-32(40)36-13-12-35-20-24(23-16-21(10-14-42(4,5)6)15-22(19-36)31(23)35)29-26(38)17-27(39)30(29)25-18-34-28-9-7-8-11-37(25)28;1-24(2,3)31-23(29)26-10-9-25-15-19(21(27)22(28)30-4)18-13-16(8-11-32(5,6)7)12-17(14-26)20(18)25;1-21(2,3)25-20(24)23-11-10-22-9-7-17-13-16(8-12-26(4,5)6)14-18(15-23)19(17)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18;7-6(9)8-4-2-1-3-5-8;1-5-6(2,3)4;3-1(5)2(4)6;;;/h7-9,11,15-16,18,20H,12-13,17,19H2,1-6H3;12-13,15H,9-10,14H2,1-7H3;7,9,13-14H,10-11,15H2,1-6H3;2*1-15H;2*4-5,8-9H,6-7,10H2,1-3H3;1-5H2;1H,2-4H3;;2*1H;/q;;;;;;;;;;;;+2/p-2
• InChIKey: APEQHXCFZAOZOL-UHFFFAOYSA-L
• XLogP: 34.58
• TPSA: 321.61 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3226.05
LogP ≤ 5	34.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane)?

The IUPAC name of tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane) (CID 157186577) is tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane).

What is the SMILES notation for tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane)?

The canonical SMILES for tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane) is C#C[Si](C)(C)C.CC(C)(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)CC3=O)c3cc(C#C[Si](C)(C)C)cc(c32)C1.CC(C)(C)OC(=O)N1CCn2ccc3cc(Br)cc(c32)C1.CC(C)(C)OC(=O)N1CCn2ccc3cc(C#C[Si](C)(C)C)cc(c32)C1.CC(C)(C)OC(=O)N1CCn2ccc3cc(I)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(C#C[Si](C)(C)C)cc13)CN(C(=O)OC(C)(C)C)CC2.Cl[Pd]Cl.O=C(Cl)C(=O)Cl.O=C(Cl)N1CCCCC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane)?

The InChIKey is APEQHXCFZAOZOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H34N4O4Si.C24H30N2O5Si.C21H28N2O2Si.2C18H15P.C16H19BrN2O2.C16H19IN2O2.C6H10ClNO.C5H10Si.C2Cl2O2.2ClH.Pd/c1-33(2,3)41-32(40)36-13-12-35-20-24(23-16-21(10-14-42(4,5)6)15-22(19-36)31(23)35)29-26(38)17-27(39)30(29)25-18-34-28-9-7-8-11-37(25)28;1-24(2,3)31-23(29)26-10-9-25-15-19(21(27)22(28)30-4)18-13-16(8-11-32(5,6)7)12-17(14-26)20(18)25;1-21(2,3)25-20(24)23-11-10-22-9-7-17-13-16(8-12-26(4,5)6)14-18(15-23)19(17)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18;7-6(9)8-4-2-1-3-5-8;1-5-6(2,3)4;3-1(5)2(4)6;;;/h7-9,11,15-16,18,20H,12-13,17,19H2,1-6H3;12-13,15H,9-10,14H2,1-7H3;7,9,13-14H,10-11,15H2,1-6H3;2*1-15H;2*4-5,8-9H,6-7,10H2,1-3H3;1-5H2;1H,2-4H3;;2*1H;/q;;;;;;;;;;;;+2/p-2.

What are the key properties of tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane)?

tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane) has a molecular weight of 3226.05 g/mol, XLogP of 34.58, 11 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;dichloropalladium;ethynyl(trimethyl)silane;oxalyl dichloride;piperidine-1-carbonyl chloride;bis(triphenylphosphane) is sourced from PubChem (CID 157186577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).