33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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

C72H63BN2 — CID 171751959

About 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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

33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 171751959) has the molecular formula C72H63BN2 and a molecular weight of 967.12 g/mol. Its IUPAC name is 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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: 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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: 171751959
• Molecular Formula: C72H63BN2
• Molecular Weight: 967.12 g/mol
• Exact Mass: 966.51
• IUPAC Name: 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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: Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)cc4c2n3B2c3c-4cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3-n3c4c2cc(-c2cc(C)cc(C)c2)cc4c2ccc4ccccc4c23)c1
• InChI: InChI=1S/C72H63BN2/c1-40-21-41(2)25-48(24-40)47-18-20-65-59(32-47)62-34-52(49-26-42(3)22-43(4)27-49)35-63-60-33-54(51-30-55(71(7,8)9)39-56(31-51)72(10,11)12)38-66-67(60)73(75(65)69(62)63)64-37-53(50-28-44(5)23-45(6)29-50)36-61-58-19-17-46-15-13-14-16-57(46)68(58)74(66)70(61)64/h13-39H,1-12H3
• InChIKey: XVULRIQIKBFAET-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.12
LogP ≤ 5	18.11
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 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 171751959) is 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 Cc1cc(C)cc(-c2ccc3c(c2)c2cc(-c4cc(C)cc(C)c4)cc4c2n3B2c3c-4cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3-n3c4c2cc(-c2cc(C)cc(C)c2)cc4c2ccc4ccccc4c23)c1.

What is the InChIKey of 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 XVULRIQIKBFAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63BN2/c1-40-21-41(2)25-48(24-40)47-18-20-65-59(32-47)62-34-52(49-26-42(3)22-43(4)27-49)35-63-60-33-54(51-30-55(71(7,8)9)39-56(31-51)72(10,11)12)38-66-67(60)73(75(65)69(62)63)64-37-53(50-28-44(5)23-45(6)29-50)36-61-58-19-17-46-15-13-14-16-57(46)68(58)74(66)70(61)64/h13-39H,1-12H3.

What are the key properties of 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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?

33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 967.12 g/mol, XLogP of 18.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(3,5-ditert-butylphenyl)-15,23,28-tris(3,5-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 171751959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).