18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-(2,6-dimethylphenyl)-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

C70H66BN3O — CID 177058971

About 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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 177058971) has the molecular formula C70H66BN3O and a molecular weight of 976.13 g/mol. Its IUPAC name is 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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: 177058971
• Molecular Formula: C70H66BN3O
• Molecular Weight: 976.13 g/mol
• Exact Mass: 975.53
• IUPAC Name: 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-(2,6-dimethylphenyl)-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-c1c(C)cccc1C
• InChI: InChI=1S/C70H66BN3O/c1-41-20-18-21-42(2)65(41)73-57-26-16-14-22-51(57)54-39-56-60(40-58(54)73)74(66-43(3)34-47(35-44(66)4)69(8,9)10)62-38-48(70(11,12)13)37-61-64(62)71(56)55-33-30-46(68(5,6)7)36-59(55)72(61)49-31-28-45(29-32-49)50-24-19-25-53-52-23-15-17-27-63(52)75-67(50)53/h14-40H,1-13H3
• InChIKey: BTZFGXDHUWZBMX-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.13
LogP ≤ 5	17.56
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-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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 177058971) is 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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-c1c(C)cccc1C.

What is the InChIKey of 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-(2,6-dimethylphenyl)-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 BTZFGXDHUWZBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H66BN3O/c1-41-20-18-21-42(2)65(41)73-57-26-16-14-22-51(57)54-39-56-60(40-58(54)73)74(66-43(3)34-47(35-44(66)4)69(8,9)10)62-38-48(70(11,12)13)37-61-64(62)71(56)55-33-30-46(68(5,6)7)36-59(55)72(61)49-31-28-45(29-32-49)50-24-19-25-53-52-23-15-17-27-63(52)75-67(50)53/h14-40H,1-13H3.

What are the key properties of 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-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 976.13 g/mol, XLogP of 17.56, 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-(2,6-dimethylphenyl)-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 177058971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).