18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene

C69H64BN3O — CID 177058633

About 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene

18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene (PubChem CID 177058633) has the molecular formula C69H64BN3O and a molecular weight of 962.10 g/mol. Its IUPAC name is 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 177058633
• Molecular Formula: C69H64BN3O
• Molecular Weight: 962.10 g/mol
• Exact Mass: 961.51
• IUPAC Name: 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene
• SMILES: CCc1c(C(C)(C)C)cc2c3c1N(c1ccc(C(C)(C)C)cc1)c1c(ccc(C(C)(C)C)c1C)B3c1cc3c4ccccc4n(-c4ccccc4)c3cc1N2c1ccc(-c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C69H64BN3O/c1-12-48-55(69(9,10)11)40-61-63-65(48)73(47-35-31-44(32-36-47)67(3,4)5)64-42(2)54(68(6,7)8)37-38-56(64)70(63)57-39-53-50-23-16-18-27-58(50)71(45-21-14-13-15-22-45)59(53)41-60(57)72(61)46-33-29-43(30-34-46)49-25-20-26-52-51-24-17-19-28-62(51)74-66(49)52/h13-41H,12H2,1-11H3
• InChIKey: AZOAQPMIZYCBFE-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.10
LogP ≤ 5	17.20
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-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene (CID 177058633) is 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene is CCc1c(C(C)(C)C)cc2c3c1N(c1ccc(C(C)(C)C)cc1)c1c(ccc(C(C)(C)C)c1C)B3c1cc3c4ccccc4n(-c4ccccc4)c3cc1N2c1ccc(-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene?

The InChIKey is AZOAQPMIZYCBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H64BN3O/c1-12-48-55(69(9,10)11)40-61-63-65(48)73(47-35-31-44(32-36-47)67(3,4)5)64-42(2)54(68(6,7)8)37-38-56(64)70(63)57-39-53-50-23-16-18-27-58(50)71(45-21-14-13-15-22-45)59(53)41-60(57)72(61)46-33-29-43(30-34-46)49-25-20-26-52-51-24-17-19-28-62(51)74-66(49)52/h13-41H,12H2,1-11H3.

What are the key properties of 18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene?

18,24-ditert-butyl-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene has a molecular weight of 962.10 g/mol, XLogP of 17.20, 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-21-(4-tert-butylphenyl)-15-(4-dibenzofuran-4-ylphenyl)-19-ethyl-23-methyl-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(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 177058633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).