4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

C87H84BBrN12O6 — CID 158222864

About 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 158222864) has the molecular formula C87H84BBrN12O6 and a molecular weight of 1484.42 g/mol. Its IUPAC name is 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
• PubChem CID: 158222864
• Molecular Formula: C87H84BBrN12O6
• Molecular Weight: 1484.42 g/mol
• Exact Mass: 1482.59
• IUPAC Name: 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
• SMILES: Brc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.c1ccc(C(c2ccccc2)(c2ccccc2)n2nc(-c3ccnc(N4CCOCC4)c3)c3cc(-c4cn[nH]c4)ccc32)cc1
• InChI: InChI=1S/C38H32N6O.C35H29BrN4O.C14H23BN2O4/c1-4-10-31(11-5-1)38(32-12-6-2-7-13-32,33-14-8-3-9-15-33)44-35-17-16-28(30-26-40-41-27-30)24-34(35)37(42-44)29-18-19-39-36(25-29)43-20-22-45-23-21-43;36-30-16-17-32-31(25-30)34(26-18-19-37-33(24-26)39-20-22-41-23-21-39)38-40(32)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h1-19,24-27H,20-23H2,(H,40,41);1-19,24-25H,20-23H2;8-9H,1-7H3
• InChIKey: GDLLAJNTQLEMRT-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 177.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.42
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?

The IUPAC name of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 158222864) is 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

What is the SMILES notation for 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?

The canonical SMILES for 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is Brc1ccc2c(c1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.c1ccc(C(c2ccccc2)(c2ccccc2)n2nc(-c3ccnc(N4CCOCC4)c3)c3cc(-c4cn[nH]c4)ccc32)cc1.

What is the InChIKey of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?

The InChIKey is GDLLAJNTQLEMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O.C35H29BrN4O.C14H23BN2O4/c1-4-10-31(11-5-1)38(32-12-6-2-7-13-32,33-14-8-3-9-15-33)44-35-17-16-28(30-26-40-41-27-30)24-34(35)37(42-44)29-18-19-39-36(25-29)43-20-22-45-23-21-43;36-30-16-17-32-31(25-30)34(26-18-19-37-33(24-26)39-20-22-41-23-21-39)38-40(32)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h1-19,24-27H,20-23H2,(H,40,41);1-19,24-25H,20-23H2;8-9H,1-7H3.

What are the key properties of 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?

4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 1484.42 g/mol, XLogP of 16.67, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-bromo-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-[5-(1H-pyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 158222864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).