4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane)

C149H141BBr2FN21O5P4Pd — CID 162003434

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane)

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane) (PubChem CID 162003434) has the molecular formula C149H141BBr2FN21O5P4Pd and a molecular weight of 2725.84 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 162003434
• Molecular Formula: C149H141BBr2FN21O5P4Pd
• Molecular Weight: 2725.84 g/mol
• Exact Mass: 2721.79
• IUPAC Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane)
• SMILES: C1=NC=NC1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.C=Cc1ccc(-n2cncn2)c(C=O)c1.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.O=Cc1cc(Br)ccc1-n1cncn1.O=Cc1cc(Br)ccc1F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C25H24N8.4C18H15P.C14H19N5.C11H9N3O.C9H6BrN3O.C8H15BO2.C7H4BrFO.C3H4N2.Pd/c1-5-16-6-8-21(32-15-27-14-30-32)19(10-16)23-31-20-11-17(18-12-28-24(26)29-13-18)7-9-22(20)33(23)25(2,3)4;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-2-9-3-4-11(10(5-9)6-15)14-8-12-7-13-14;10-8-1-2-9(7(3-8)4-14)13-6-11-5-12-13;1-6-9-10-7(2,3)8(4,5)11-9;8-6-1-2-7(9)5(3-6)4-10;1-2-5-3-4-1;/h5-15H,1H2,2-4H3,(H2,26,28,29);4*1-15H;4-8,19H,15H2,1-3H3,(H2,16,17,18);2-8H,1H2;1-6H;6H,1H2,2-5H3;1-4H;1,3H,2H2
• InChIKey: YSNBKTQPDZVSCK-UHFFFAOYSA-N
• XLogP: 28.89
• TPSA: 345.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.84
LogP ≤ 5	28.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane) (CID 162003434) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane) is C1=NC=NC1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.C=Cc1ccc(-n2cncn2)c(C=O)c1.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.O=Cc1cc(Br)ccc1-n1cncn1.O=Cc1cc(Br)ccc1F.[Pd].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 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane)?

The InChIKey is YSNBKTQPDZVSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8.4C18H15P.C14H19N5.C11H9N3O.C9H6BrN3O.C8H15BO2.C7H4BrFO.C3H4N2.Pd/c1-5-16-6-8-21(32-15-27-14-30-32)19(10-16)23-31-20-11-17(18-12-28-24(26)29-13-18)7-9-22(20)33(23)25(2,3)4;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-2-9-3-4-11(10(5-9)6-15)14-8-12-7-13-14;10-8-1-2-9(7(3-8)4-14)13-6-11-5-12-13;1-6-9-10-7(2,3)8(4,5)11-9;8-6-1-2-7(9)5(3-6)4-10;1-2-5-3-4-1;/h5-15H,1H2,2-4H3,(H2,26,28,29);4*1-15H;4-8,19H,15H2,1-3H3,(H2,16,17,18);2-8H,1H2;1-6H;6H,1H2,2-5H3;1-4H;1,3H,2H2;.

What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane)?

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2725.84 g/mol, XLogP of 28.89, 25 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-bromo-2-(1,2,4-triazol-1-yl)benzaldehyde;5-[1-tert-butyl-2-[5-ethenyl-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-ethenyl-2-(1,2,4-triazol-1-yl)benzaldehyde;4H-imidazole;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 162003434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).