23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene

C58H51BN2 — CID 171751893

About 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene

23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene (PubChem CID 171751893) has the molecular formula C58H51BN2 and a molecular weight of 786.87 g/mol. Its IUPAC name is 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene.

Molecular Properties

• Compound Name: 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
• PubChem CID: 171751893
• Molecular Formula: C58H51BN2
• Molecular Weight: 786.87 g/mol
• Exact Mass: 786.41
• IUPAC Name: 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene
• SMILES: Cc1ccc(C)c(-c2cc3c4c(c2)-n2c5c(cc(-c6c(C)cccc6C)cc5c5ccc6ccccc6c52)B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)c1
• InChI: InChI=1S/C58H51BN2/c1-32-18-19-33(2)43(24-32)37-25-45-48-31-40(58(8,9)10)30-47-44-29-39(57(5,6)7)21-23-50(44)61(55(47)48)59-49-27-38(52-34(3)14-13-15-35(52)4)26-46-42-22-20-36-16-11-12-17-41(36)54(42)60(56(46)49)51(28-37)53(45)59/h11-31H,1-10H3
• InChIKey: GRLBJRGCICLTBX-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.87
LogP ≤ 5	14.16
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 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene?

The IUPAC name of 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene (CID 171751893) is 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene.

What is the SMILES notation for 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene?

The canonical SMILES for 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene is Cc1ccc(C)c(-c2cc3c4c(c2)-n2c5c(cc(-c6c(C)cccc6C)cc5c5ccc6ccccc6c52)B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)c1.

What is the InChIKey of 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene?

The InChIKey is GRLBJRGCICLTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51BN2/c1-32-18-19-33(2)43(24-32)37-25-45-48-31-40(58(8,9)10)30-47-44-29-39(57(5,6)7)21-23-50(44)61(55(47)48)59-49-27-38(52-34(3)14-13-15-35(52)4)26-46-42-22-20-36-16-11-12-17-41(36)54(42)60(56(46)49)51(28-37)53(45)59/h11-31H,1-10H3.

What are the key properties of 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene?

23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene has a molecular weight of 786.87 g/mol, XLogP of 14.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2,6-dimethylphenyl)-2,19-diaza-18-boradecacyclo[16.16.1.12,13.119,26.03,12.04,9.020,25.031,35.017,37.030,36]heptatriaconta-1(34),3(12),4,6,8,10,13(37),14,16,20(25),21,23,26(36),27,29,31(35),32-heptadecaene is sourced from PubChem (CID 171751893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).