18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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

C72H62BN3O — CID 177058717

About 18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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 177058717) has the molecular formula C72H62BN3O and a molecular weight of 996.12 g/mol. Its IUPAC name is 18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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: 177058717
• Molecular Formula: C72H62BN3O
• Molecular Weight: 996.12 g/mol
• Exact Mass: 995.50
• IUPAC Name: 18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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(-c2ccccc2)cc(C)c1N1c2cc(C(C)(C)C)ccc2B2c3cc4c5ccccc5n(-c5ccccc5)c4cc3N(c3c(C)cc(-c4cccc5c4oc4ccccc45)cc3C)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C72H62BN3O/c1-43-34-48(47-22-13-11-14-23-47)35-44(2)68(43)75-62-38-50(71(5,6)7)32-33-58(62)73-59-41-57-54-26-17-19-30-60(54)74(52-24-15-12-16-25-52)61(57)42-63(59)76(65-40-51(72(8,9)10)39-64(75)67(65)73)69-45(3)36-49(37-46(69)4)53-28-21-29-56-55-27-18-20-31-66(55)77-70(53)56/h11-42H,1-10H3
• InChIKey: WCPIHUZWZGVUHF-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.12
LogP ≤ 5	17.93
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-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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 177058717) is 18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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(-c2ccccc2)cc(C)c1N1c2cc(C(C)(C)C)ccc2B2c3cc4c5ccccc5n(-c5ccccc5)c4cc3N(c3c(C)cc(-c4cccc5c4oc4ccccc45)cc3C)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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 WCPIHUZWZGVUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62BN3O/c1-43-34-48(47-22-13-11-14-23-47)35-44(2)68(43)75-62-38-50(71(5,6)7)32-33-58(62)73-59-41-57-54-26-17-19-30-60(54)74(52-24-15-12-16-25-52)61(57)42-63(59)76(65-40-51(72(8,9)10)39-64(75)67(65)73)69-45(3)36-49(37-46(69)4)53-28-21-29-56-55-27-18-20-31-66(55)77-70(53)56/h11-42H,1-10H3.

What are the key properties of 18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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 996.12 g/mol, XLogP of 17.93, 5 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-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-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 177058717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).