18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

C68H62BN3O — CID 177058716

About 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 177058716) has the molecular formula C68H62BN3O and a molecular weight of 948.08 g/mol. Its IUPAC name is 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 177058716
• Molecular Formula: C68H62BN3O
• Molecular Weight: 948.08 g/mol
• Exact Mass: 947.50
• IUPAC Name: 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc3c(cc2B2c4ccc(C(C)(C)C)cc4N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc(C(C)(C)C)cc1c42)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C68H62BN3O/c1-41-34-45(67(6,7)8)35-42(2)64(41)72-59-40-57-53(50-22-15-17-26-56(50)70(57)47-20-13-12-14-21-47)39-55(59)69-54-33-30-44(66(3,4)5)36-58(54)71(60-37-46(68(9,10)11)38-61(72)63(60)69)48-31-28-43(29-32-48)49-24-19-25-52-51-23-16-18-27-62(51)73-65(49)52/h12-40H,1-11H3
• InChIKey: FKOJIHKZHQDKHH-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.08
LogP ≤ 5	16.94
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 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (CID 177058716) is 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc3c(cc2B2c4ccc(C(C)(C)C)cc4N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc(C(C)(C)C)cc1c42)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is FKOJIHKZHQDKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62BN3O/c1-41-34-45(67(6,7)8)35-42(2)64(41)72-59-40-57-53(50-22-15-17-26-56(50)70(57)47-20-13-12-14-21-47)39-55(59)69-54-33-30-44(66(3,4)5)36-58(54)71(60-37-46(68(9,10)11)38-61(72)63(60)69)48-31-28-43(29-32-48)49-24-19-25-52-51-23-16-18-27-62(51)73-65(49)52/h12-40H,1-11H3.

What are the key properties of 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 948.08 g/mol, XLogP of 16.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-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),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 177058716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).