bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C51H49BBr2N10O8 — CID 159321490

About bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159321490) has the molecular formula C51H49BBr2N10O8 and a molecular weight of 1100.63 g/mol. Its IUPAC name is bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159321490
• Molecular Formula: C51H49BBr2N10O8
• Molecular Weight: 1100.63 g/mol
• Exact Mass: 1098.22
• IUPAC Name: bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(Br)nc3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(Br)nc3)nc21.CC1(C)OB(c2ccc([N+](=O)[O-])nc2)OC1(C)C
• InChI: InChI=1S/2C20H17BrN4O2.C11H15BN2O4/c2*1-20(2,3)27-19(26)25-16-8-9-22-11-14(16)13-5-6-15(24-18(13)25)12-4-7-17(21)23-10-12;1-10(2)11(3,4)18-12(17-10)8-5-6-9(13-7-8)14(15)16/h2*4-11H,1-3H3;5-7H,1-4H3
• InChIKey: LDVBHLMJNXRXQM-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 214.29 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.63
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159321490) is bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(Br)nc3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(Br)nc3)nc21.CC1(C)OB(c2ccc([N+](=O)[O-])nc2)OC1(C)C.

What is the InChIKey of bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is LDVBHLMJNXRXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17BrN4O2.C11H15BN2O4/c2*1-20(2,3)27-19(26)25-16-8-9-22-11-14(16)13-5-6-15(24-18(13)25)12-4-7-17(21)23-10-12;1-10(2)11(3,4)18-12(17-10)8-5-6-9(13-7-8)14(15)16/h2*4-11H,1-3H3;5-7H,1-4H3.

What are the key properties of bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1100.63 g/mol, XLogP of 11.67, 4 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159321490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).