7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene

C74H74BN3O — CID 177058854

About 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene

7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 177058854) has the molecular formula C74H74BN3O and a molecular weight of 1032.24 g/mol. Its IUPAC name is 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 177058854
• Molecular Formula: C74H74BN3O
• Molecular Weight: 1032.24 g/mol
• Exact Mass: 1031.59
• IUPAC Name: 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(C(C)(C)C)ccc2B2c3cc4c5cc(C(C)(C)C)ccc5n(-c5ccccc5)c4cc3N(c3c(C)cc(-c4cccc5oc6ccccc6c45)cc3C)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C74H74BN3O/c1-43-33-47(53-26-22-28-66-67(53)54-25-20-21-27-65(54)79-66)34-44(2)69(43)78-62-42-60-56(55-37-48(71(5,6)7)30-32-59(55)76(60)52-23-18-17-19-24-52)41-58(62)75-57-31-29-49(72(8,9)10)38-61(57)77(63-39-51(74(14,15)16)40-64(78)68(63)75)70-45(3)35-50(36-46(70)4)73(11,12)13/h17-42H,1-16H3
• InChIKey: PRAOMFFMSPBKHS-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.24
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene (CID 177058854) is 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(C(C)(C)C)ccc2B2c3cc4c5cc(C(C)(C)C)ccc5n(-c5ccccc5)c4cc3N(c3c(C)cc(-c4cccc5oc6ccccc6c45)cc3C)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is PRAOMFFMSPBKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74BN3O/c1-43-33-47(53-26-22-28-66-67(53)54-25-20-21-27-65(54)79-66)34-44(2)69(43)78-62-42-60-56(55-37-48(71(5,6)7)30-32-59(55)76(60)52-23-18-17-19-24-52)41-58(62)75-57-31-29-49(72(8,9)10)38-61(57)77(63-39-51(74(14,15)16)40-64(78)68(63)75)70-45(3)35-50(36-46(70)4)73(11,12)13/h17-42H,1-16H3.

What are the key properties of 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1032.24 g/mol, XLogP of 18.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 177058854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).