tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H70B2BrClN4O8 — CID 159896589

About tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159896589) has the molecular formula C48H70B2BrClN4O8 and a molecular weight of 968.09 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;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: tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159896589
• Molecular Formula: C48H70B2BrClN4O8
• Molecular Weight: 968.09 g/mol
• Exact Mass: 966.43
• IUPAC Name: tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;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)OC(=O)NC1CCCCc2cc(-c3ccnc(Cl)n3)ccc21.CC(C)(C)OC(=O)NC1CCCCc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C20H24ClN3O2.C16H22BrNO2.C12H24B2O4/c1-20(2,3)26-19(25)24-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-22-18(21)23-16;1-16(2,3)20-15(19)18-14-7-5-4-6-11-10-12(17)8-9-13(11)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h8-12,17H,4-7H2,1-3H3,(H,24,25);8-10,14H,4-7H2,1-3H3,(H,18,19);1-8H3
• InChIKey: NVKNDEZPJSUGDW-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.09
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	2
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 tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;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 tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159896589) is tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;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 tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;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 tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;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)OC(=O)NC1CCCCc2cc(-c3ccnc(Cl)n3)ccc21.CC(C)(C)OC(=O)NC1CCCCc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is NVKNDEZPJSUGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2.C16H22BrNO2.C12H24B2O4/c1-20(2,3)26-19(25)24-17-7-5-4-6-13-12-14(8-9-15(13)17)16-10-11-22-18(21)23-16;1-16(2,3)20-15(19)18-14-7-5-4-6-11-10-12(17)8-9-13(11)14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h8-12,17H,4-7H2,1-3H3,(H,24,25);8-10,14H,4-7H2,1-3H3,(H,18,19);1-8H3.

What are the key properties of tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;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 968.09 g/mol, XLogP of 12.08, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamate;tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;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 159896589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).