6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene

C63H67BN2 — CID 156896402

About 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene

6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene (PubChem CID 156896402) has the molecular formula C63H67BN2 and a molecular weight of 863.05 g/mol. Its IUPAC name is 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene
• PubChem CID: 156896402
• Molecular Formula: C63H67BN2
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.54
• IUPAC Name: 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene
• SMILES: Cc1c2ccccc2c(C(C)(C)C)c2cc3c(cc12)B1c2c(cc4ccccc4c2-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n1c24)N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C63H67BN2/c1-36-43-22-19-20-24-45(43)56(63(14,15)16)48-35-53-51(34-46(36)48)64-57-54(65(53)42-29-39(60(5,6)7)28-40(30-42)61(8,9)10)27-37-21-17-18-23-44(37)55(57)50-33-41(62(11,12)13)32-49-47-31-38(59(2,3)4)25-26-52(47)66(64)58(49)50/h17-35H,1-16H3
• InChIKey: SCXMJXVOESGVPF-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The IUPAC name of 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene (CID 156896402) is 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene.

What is the SMILES notation for 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The canonical SMILES for 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene is Cc1c2ccccc2c(C(C)(C)C)c2cc3c(cc12)B1c2c(cc4ccccc4c2-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n1c24)N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The InChIKey is SCXMJXVOESGVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H67BN2/c1-36-43-22-19-20-24-45(43)56(63(14,15)16)48-35-53-51(34-46(36)48)64-57-54(65(53)42-29-39(60(5,6)7)28-40(30-42)61(8,9)10)27-37-21-17-18-23-44(37)55(57)50-33-41(62(11,12)13)32-49-47-31-38(59(2,3)4)25-26-52(47)66(64)58(49)50/h17-35H,1-16H3.

What are the key properties of 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene has a molecular weight of 863.05 g/mol, XLogP of 16.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,27-tritert-butyl-23-(3,5-ditert-butylphenyl)-34-methyl-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene is sourced from PubChem (CID 156896402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).