2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C60H84B2BrCl3N6O8 — CID 158229056

About 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158229056) has the molecular formula C60H84B2BrCl3N6O8 and a molecular weight of 1225.25 g/mol. Its IUPAC name is 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;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: 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158229056
• Molecular Formula: C60H84B2BrCl3N6O8
• Molecular Weight: 1225.25 g/mol
• Exact Mass: 1222.48
• IUPAC Name: 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(Br)ccc32)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccnc(Cl)n1
• InChI: InChI=1S/C24H30ClN3O2.C20H28BrNO2.C12H24B2O4.C4H2Cl2N2/c1-24(2,3)30-19-14-28(15-19)22(29)13-17-7-5-4-6-16-12-18(8-9-20(16)17)21-10-11-26-23(25)27-21;1-20(2,3)24-17-12-22(13-17)19(23)11-15-7-5-4-6-14-10-16(21)8-9-18(14)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-2-7-4(6)8-3/h8-12,17,19H,4-7,13-15H2,1-3H3;8-10,15,17H,4-7,11-13H2,1-3H3;1-8H3;1-2H
• InChIKey: GEDQUAYRYNDCKY-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 147.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.25
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;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 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158229056) is 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;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 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;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 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CC(C)(C)OC1CN(C(=O)CC2CCCCc3cc(Br)ccc32)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccnc(Cl)n1.

What is the InChIKey of 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is GEDQUAYRYNDCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2.C20H28BrNO2.C12H24B2O4.C4H2Cl2N2/c1-24(2,3)30-19-14-28(15-19)22(29)13-17-7-5-4-6-16-12-18(8-9-20(16)17)21-10-11-26-23(25)27-21;1-20(2,3)24-17-12-22(13-17)19(23)11-15-7-5-4-6-14-10-16(21)8-9-18(14)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-3-1-2-7-4(6)8-3/h8-12,17,19H,4-7,13-15H2,1-3H3;8-10,15,17H,4-7,11-13H2,1-3H3;1-8H3;1-2H.

What are the key properties of 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;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 1225.25 g/mol, XLogP of 13.73, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;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 158229056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).