23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2-methylphenyl)-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

C57H49BN2 — CID 171751891

About 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2-methylphenyl)-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-methylphenyl)-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 171751891) has the molecular formula C57H49BN2 and a molecular weight of 772.85 g/mol. Its IUPAC name is 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2-methylphenyl)-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-methylphenyl)-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: 171751891
• Molecular Formula: C57H49BN2
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.40
• IUPAC Name: 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2-methylphenyl)-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(-c6ccccc6C)cc5c5ccc6ccccc6c52)B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)c1
• InChI: InChI=1S/C57H49BN2/c1-32-18-19-34(3)43(24-32)37-25-45-48-31-39(57(7,8)9)30-47-44-29-38(56(4,5)6)21-23-50(44)60(54(47)48)58-49-27-36(40-16-12-10-14-33(40)2)26-46-42-22-20-35-15-11-13-17-41(35)53(42)59(55(46)49)51(28-37)52(45)58/h10-31H,1-9H3
• InChIKey: YYHWWTHCTGFEKD-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	13.85
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-methylphenyl)-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-methylphenyl)-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 171751891) is 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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(-c6ccccc6C)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-methylphenyl)-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 YYHWWTHCTGFEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BN2/c1-32-18-19-34(3)43(24-32)37-25-45-48-31-39(57(7,8)9)30-47-44-29-38(56(4,5)6)21-23-50(44)60(54(47)48)58-49-27-36(40-16-12-10-14-33(40)2)26-46-42-22-20-35-15-11-13-17-41(35)53(42)59(55(46)49)51(28-37)52(45)58/h10-31H,1-9H3.

What are the key properties of 23,28-ditert-butyl-33-(2,5-dimethylphenyl)-15-(2-methylphenyl)-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-methylphenyl)-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 772.85 g/mol, XLogP of 13.85, 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-methylphenyl)-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 171751891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).