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

C60H84B2BrCl3N6O6 — CID 160585694

About 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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 160585694) has the molecular formula C60H84B2BrCl3N6O6 and a molecular weight of 1193.25 g/mol. Its IUPAC name is 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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: 160585694
• Molecular Formula: C60H84B2BrCl3N6O6
• Molecular Weight: 1193.25 g/mol
• Exact Mass: 1190.49
• IUPAC Name: 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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)C1CCN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CC(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/C24H30ClN3O.C20H28BrNO.C12H24B2O4.C4H2Cl2N2/c1-16(2)20-10-12-28(15-20)23(29)14-18-6-4-3-5-17-13-19(7-8-21(17)18)22-9-11-26-24(25)27-22;1-14(2)17-9-10-22(13-17)20(23)12-16-6-4-3-5-15-11-18(21)7-8-19(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/h7-9,11,13,16,18,20H,3-6,10,12,14-15H2,1-2H3;7-8,11,14,16-17H,3-6,9-10,12-13H2,1-2H3;1-8H3;1-2H
• InChIKey: RCIZVUOKWFHASM-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 129.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.25
LogP ≤ 5	14.69
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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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 160585694) is 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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)C1CCN(C(=O)CC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CC(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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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 RCIZVUOKWFHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O.C20H28BrNO.C12H24B2O4.C4H2Cl2N2/c1-16(2)20-10-12-28(15-20)23(29)14-18-6-4-3-5-17-13-19(7-8-21(17)18)22-9-11-26-24(25)27-22;1-14(2)17-9-10-22(13-17)20(23)12-16-6-4-3-5-15-11-18(21)7-8-19(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/h7-9,11,13,16,18,20H,3-6,10,12,14-15H2,1-2H3;7-8,11,14,16-17H,3-6,9-10,12-13H2,1-2H3;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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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 1193.25 g/mol, XLogP of 14.69, 8 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-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-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 160585694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).