4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene

C57H69BN2 — CID 166006464

About 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene

4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene (PubChem CID 166006464) has the molecular formula C57H69BN2 and a molecular weight of 793.00 g/mol. Its IUPAC name is 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene.

Molecular Properties

• Compound Name: 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene
• PubChem CID: 166006464
• Molecular Formula: C57H69BN2
• Molecular Weight: 793.00 g/mol
• Exact Mass: 792.56
• IUPAC Name: 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc4c(c3C3(C)CCCCC23C)C(C)(C)c2cc(C(C)(C)C)cc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1
• InChI: InChI=1S/C57H69BN2/c1-51(2,3)34-19-22-38(23-20-34)60-45-26-24-42-47(48(45)56(15)27-17-18-28-57(56,60)16)55(13,14)41-31-37(54(10,11)12)33-46-49(41)58(42)43-32-36(53(7,8)9)30-40-39-29-35(52(4,5)6)21-25-44(39)59(46)50(40)43/h19-26,29-33H,17-18,27-28H2,1-16H3
• InChIKey: HSIJYOJZQAWMBE-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.00
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene?

The IUPAC name of 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene (CID 166006464) is 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene.

What is the SMILES notation for 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene?

The canonical SMILES for 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene is CC(C)(C)c1ccc(N2c3ccc4c(c3C3(C)CCCCC23C)C(C)(C)c2cc(C(C)(C)C)cc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1.

What is the InChIKey of 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene?

The InChIKey is HSIJYOJZQAWMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69BN2/c1-51(2,3)34-19-22-38(23-20-34)60-45-26-24-42-47(48(45)56(15)27-17-18-28-57(56,60)16)55(13,14)41-31-37(54(10,11)12)33-46-49(41)58(42)43-32-36(53(7,8)9)30-40-39-29-35(52(4,5)6)21-25-44(39)59(46)50(40)43/h19-26,29-33H,17-18,27-28H2,1-16H3.

What are the key properties of 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene?

4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene has a molecular weight of 793.00 g/mol, XLogP of 13.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,16-tritert-butyl-28-(4-tert-butylphenyl)-19,19,22,27-tetramethyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20(32),21(29),30-dodecaene is sourced from PubChem (CID 166006464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).