6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene

C51H55BN4 — CID 164988271

About 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene

6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene (PubChem CID 164988271) has the molecular formula C51H55BN4 and a molecular weight of 734.84 g/mol. Its IUPAC name is 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene.

Molecular Properties

• Compound Name: 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene
• PubChem CID: 164988271
• Molecular Formula: C51H55BN4
• Molecular Weight: 734.84 g/mol
• Exact Mass: 734.45
• IUPAC Name: 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene
• SMILES: Cc1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc2c1Nc1cc(-c3cnccn3)cc3c1B2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12
• InChI: InChI=1S/C51H55BN4/c1-29-14-15-31(48(2,3)4)22-35(29)37-24-33(50(8,9)10)26-39-46(37)55-41-20-30(42-28-53-18-19-54-42)21-44-45(41)52(39)40-27-34(51(11,12)13)25-38-36-23-32(49(5,6)7)16-17-43(36)56(44)47(38)40/h14-28,55H,1-13H3
• InChIKey: SKTOQDOGZQURGT-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.84
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The IUPAC name of 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene (CID 164988271) is 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene.

What is the SMILES notation for 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The canonical SMILES for 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene is Cc1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc2c1Nc1cc(-c3cnccn3)cc3c1B2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12.

What is the InChIKey of 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The InChIKey is SKTOQDOGZQURGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55BN4/c1-29-14-15-31(48(2,3)4)22-35(29)37-24-33(50(8,9)10)26-39-46(37)55-41-20-30(42-28-53-18-19-54-42)21-44-45(41)52(39)40-27-34(51(11,12)13)25-38-36-23-32(49(5,6)7)16-17-43(36)56(44)47(38)40/h14-28,55H,1-13H3.

What are the key properties of 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene has a molecular weight of 734.84 g/mol, XLogP of 11.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-pyrazin-2-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene is sourced from PubChem (CID 164988271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).