1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C120H120B3Br2N9O11 — CID 160975600

About 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160975600) has the molecular formula C120H120B3Br2N9O11 and a molecular weight of 2056.58 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160975600
• Molecular Formula: C120H120B3Br2N9O11
• Molecular Weight: 2056.58 g/mol
• Exact Mass: 2053.78
• IUPAC Name: 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)CC(=O)Cc1cncc(Br)c1.CC(C)CC(=O)Nc1cncc(-c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12
• InChI: InChI=1S/C37H32N4O2.C33H31BN2O3.C27H19BrN2O.C12H24B2O4.C11H14BrNO/c1-26(2)20-36(43)39-32-21-28(23-38-24-32)27-18-19-35-33(22-27)34(25-42)40-41(35)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;1-31(2)32(3,4)39-34(38-31)27-20-21-30-28(22-27)29(23-37)35-36(30)33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2)3-11(14)5-9-4-10(12)7-13-6-9/h3-19,21-26H,20H2,1-2H3,(H,39,43);5-23H,1-4H3;1-19H;1-8H3;4,6-8H,3,5H2,1-2H3
• InChIKey: SYVAZCOPFBJYTR-UHFFFAOYSA-N
• XLogP: 25.43
• TPSA: 232.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.58
LogP ≤ 5	25.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160975600) is 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)CC(=O)Cc1cncc(Br)c1.CC(C)CC(=O)Nc1cncc(-c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c(C=O)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.O=Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(Br)cc12.

What is the InChIKey of 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is SYVAZCOPFBJYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O2.C33H31BN2O3.C27H19BrN2O.C12H24B2O4.C11H14BrNO/c1-26(2)20-36(43)39-32-21-28(23-38-24-32)27-18-19-35-33(22-27)34(25-42)40-41(35)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;1-31(2)32(3,4)39-34(38-31)27-20-21-30-28(22-27)29(23-37)35-36(30)33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;28-23-16-17-26-24(18-23)25(19-31)29-30(26)27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2)3-11(14)5-9-4-10(12)7-13-6-9/h3-19,21-26H,20H2,1-2H3,(H,39,43);5-23H,1-4H3;1-19H;1-8H3;4,6-8H,3,5H2,1-2H3.

What are the key properties of 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2056.58 g/mol, XLogP of 25.43, 25 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-3-pyridinyl)-4-methylpentan-2-one;5-bromo-1-tritylindazole-3-carbaldehyde;N-[5-(3-formyl-1-tritylindazol-5-yl)-3-pyridinyl]-3-methylbutanamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole-3-carbaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160975600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).