4,9-ditert-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

C53H61BN2 — CID 166006446

About 4,9-ditert-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-ditert-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 166006446) has the molecular formula C53H61BN2 and a molecular weight of 736.90 g/mol. Its IUPAC name is 4,9-ditert-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-ditert-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: 166006446
• Molecular Formula: C53H61BN2
• Molecular Weight: 736.90 g/mol
• Exact Mass: 736.49
• IUPAC Name: 4,9-ditert-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)c2cccc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1
• InChI: InChI=1S/C53H61BN2/c1-48(2,3)32-19-22-35(23-20-32)56-42-26-24-39-44(45(42)52(12)27-14-15-28-53(52,56)13)51(10,11)38-17-16-18-43-46(38)54(39)40-31-34(50(7,8)9)30-37-36-29-33(49(4,5)6)21-25-41(36)55(43)47(37)40/h16-26,29-31H,14-15,27-28H2,1-13H3
• InChIKey: TXOSIPDCYDBBGN-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.90
LogP ≤ 5	11.89
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-ditert-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-ditert-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 166006446) is 4,9-ditert-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-ditert-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-ditert-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)c2cccc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1.

What is the InChIKey of 4,9-ditert-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 TXOSIPDCYDBBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61BN2/c1-48(2,3)32-19-22-35(23-20-32)56-42-26-24-39-44(45(42)52(12)27-14-15-28-53(52,56)13)51(10,11)38-17-16-18-43-46(38)54(39)40-31-34(50(7,8)9)30-37-36-29-33(49(4,5)6)21-25-41(36)55(43)47(37)40/h16-26,29-31H,14-15,27-28H2,1-13H3.

What are the key properties of 4,9-ditert-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-ditert-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 736.90 g/mol, XLogP of 11.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-ditert-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 166006446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).