2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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

C62H88B2BrCl3N6O6 — CID 159238066

About 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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 159238066) has the molecular formula C62H88B2BrCl3N6O6 and a molecular weight of 1221.31 g/mol. Its IUPAC name is 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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: 159238066
• Molecular Formula: C62H88B2BrCl3N6O6
• Molecular Weight: 1221.31 g/mol
• Exact Mass: 1218.52
• IUPAC Name: 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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)C1CCN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CC(C)(C)C1CCN(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/C25H32ClN3O.C21H30BrNO.C12H24B2O4.C4H2Cl2N2/c1-25(2,3)20-11-13-29(16-20)23(30)15-18-7-5-4-6-17-14-19(8-9-21(17)18)22-10-12-27-24(26)28-22;1-21(2,3)17-10-11-23(14-17)20(24)13-16-7-5-4-6-15-12-18(22)8-9-19(15)16;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/h8-10,12,14,18,20H,4-7,11,13,15-16H2,1-3H3;8-9,12,16-17H,4-7,10-11,13-14H2,1-3H3;1-8H3;1-2H
• InChIKey: KTSQZJJHMHWDLC-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 129.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.31
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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 159238066) is 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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)C1CCN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CC(C)(C)C1CCN(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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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 KTSQZJJHMHWDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O.C21H30BrNO.C12H24B2O4.C4H2Cl2N2/c1-25(2,3)20-11-13-29(16-20)23(30)15-18-7-5-4-6-17-14-19(8-9-21(17)18)22-10-12-27-24(26)28-22;1-21(2,3)17-10-11-23(14-17)20(24)13-16-7-5-4-6-15-12-18(22)8-9-19(15)16;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/h8-10,12,14,18,20H,4-7,11,13,15-16H2,1-3H3;8-9,12,16-17H,4-7,10-11,13-14H2,1-3H3;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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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 1221.31 g/mol, XLogP of 15.47, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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 159238066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).