tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane

C104H151BBr3N11O8 — CID 158990402

About tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane

tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane (PubChem CID 158990402) has the molecular formula C104H151BBr3N11O8 and a molecular weight of 1933.94 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158990402
• Molecular Formula: C104H151BBr3N11O8
• Molecular Weight: 1933.94 g/mol
• Exact Mass: 1929.94
• IUPAC Name: tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cccc(Br)n1.CC(C)(C)OC(=O)N1CCCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.CC(C)(C)OC(=O)N1CCCN(c2cccc(Br)n2)CC1.CC(C)(C)OC(=O)N1CCCNCC1.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCCCC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C29H41N3O2.C25H34N2.C20H31BO2.C15H22BrN3O2.C10H20N2O2.C5H3Br2N/c1-27(2,3)34-26(33)32-17-9-16-31(18-19-32)25-11-8-10-24(30-25)21-12-13-22-23(20-21)29(6,7)15-14-28(22,4)5;1-24(2)14-15-25(3,4)21-18-19(12-13-20(21)24)22-10-9-11-23(26-22)27-16-7-5-6-8-17-27;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;1-15(2,3)21-14(20)19-9-5-8-18(10-11-19)13-7-4-6-12(16)17-13;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;6-4-2-1-3-5(7)8-4/h8,10-13,20H,9,14-19H2,1-7H3;9-13,18H,5-8,14-17H2,1-4H3;9-10,13H,11-12H2,1-8H3;4,6-7H,5,8-11H2,1-3H3;11H,4-8H2,1-3H3;1-3H
• InChIKey: JQBYBPQZQJERNQ-UHFFFAOYSA-N
• XLogP: 24.47
• TPSA: 180.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.94
LogP ≤ 5	24.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane (CID 158990402) is tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane is Brc1cccc(Br)n1.CC(C)(C)OC(=O)N1CCCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.CC(C)(C)OC(=O)N1CCCN(c2cccc(Br)n2)CC1.CC(C)(C)OC(=O)N1CCCNCC1.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCCCC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JQBYBPQZQJERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2.C25H34N2.C20H31BO2.C15H22BrN3O2.C10H20N2O2.C5H3Br2N/c1-27(2,3)34-26(33)32-17-9-16-31(18-19-32)25-11-8-10-24(30-25)21-12-13-22-23(20-21)29(6,7)15-14-28(22,4)5;1-24(2)14-15-25(3,4)21-18-19(12-13-20(21)24)22-10-9-11-23(26-22)27-16-7-5-6-8-17-27;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;1-15(2,3)21-14(20)19-9-5-8-18(10-11-19)13-7-4-6-12(16)17-13;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;6-4-2-1-3-5(7)8-4/h8,10-13,20H,9,14-19H2,1-7H3;9-13,18H,5-8,14-17H2,1-4H3;9-10,13H,11-12H2,1-8H3;4,6-7H,5,8-11H2,1-3H3;11H,4-8H2,1-3H3;1-3H.

What are the key properties of tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane?

tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1933.94 g/mol, XLogP of 24.47, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-bromo-2-pyridinyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate;2,6-dibromopyridine;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]azepane;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158990402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).