tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane

C60H86BBrN6O4 — CID 158968606

About tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane

tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane (PubChem CID 158968606) has the molecular formula C60H86BBrN6O4 and a molecular weight of 1046.10 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane.

Molecular Properties

• Compound Name: tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane
• PubChem CID: 158968606
• Molecular Formula: C60H86BBrN6O4
• Molecular Weight: 1046.10 g/mol
• Exact Mass: 1044.60
• IUPAC Name: tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(Br)n2)CC1.CC1(C)CCCc2ccc(B3CC(C)(C)C(C)(C)C3)cc21
• InChI: InChI=1S/C26H35N3O2.C20H31B.C14H20BrN3O2/c1-25(2,3)31-24(30)29-16-14-28(15-17-29)23-10-6-9-22(27-23)20-12-11-19-8-7-13-26(4,5)21(19)18-20;1-18(2)11-7-8-15-9-10-16(12-17(15)18)21-13-19(3,4)20(5,6)14-21;1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h6,9-12,18H,7-8,13-17H2,1-5H3;9-10,12H,7-8,11,13-14H2,1-6H3;4-6H,7-10H2,1-3H3
• InChIKey: JNNGKLWLBMXQFU-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.10
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane?

The IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane (CID 158968606) is tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane.

What is the SMILES notation for tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane?

The canonical SMILES for tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2cccc(Br)n2)CC1.CC1(C)CCCc2ccc(B3CC(C)(C)C(C)(C)C3)cc21.

What is the InChIKey of tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane?

The InChIKey is JNNGKLWLBMXQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2.C20H31B.C14H20BrN3O2/c1-25(2,3)31-24(30)29-16-14-28(15-17-29)23-10-6-9-22(27-23)20-12-11-19-8-7-13-26(4,5)21(19)18-20;1-18(2)11-7-8-15-9-10-16(12-17(15)18)21-13-19(3,4)20(5,6)14-21;1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h6,9-12,18H,7-8,13-17H2,1-5H3;9-10,12H,7-8,11,13-14H2,1-6H3;4-6H,7-10H2,1-3H3.

What are the key properties of tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane?

tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane has a molecular weight of 1046.10 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;1-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-3,3,4,4-tetramethylborolane is sourced from PubChem (CID 158968606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).