7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 168993896

About 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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

7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 168993896) has the molecular formula C74H74BN3O and a molecular weight of 1032.24 g/mol. Its IUPAC name is 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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: 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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: 168993896
• Molecular Formula: C74H74BN3O
• Molecular Weight: 1032.24 g/mol
• Exact Mass: 1031.59
• IUPAC Name: 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c6cc(C(C)(C)C)ccc6n(-c6ccc(C(C)(C)C)cc6)c5cc4N(c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C74H74BN3O/c1-70(2,3)47-23-31-53(32-24-47)76-61-36-27-49(72(7,8)9)39-57(61)58-43-60-64(44-63(58)76)78(52-29-20-45(21-30-52)46-22-35-56-55-18-16-17-19-67(55)79-68(56)38-46)66-42-51(74(13,14)15)41-65-69(66)75(60)59-40-50(73(10,11)12)28-37-62(59)77(65)54-33-25-48(26-34-54)71(4,5)6/h16-44H,1-15H3
• InChIKey: QJAFJGHSYVHTMD-UHFFFAOYSA-N
• XLogP: 18.92
• 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	18.92
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 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 168993896) is 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c6cc(C(C)(C)C)ccc6n(-c6ccc(C(C)(C)C)cc6)c5cc4N(c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 QJAFJGHSYVHTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74BN3O/c1-70(2,3)47-23-31-53(32-24-47)76-61-36-27-49(72(7,8)9)39-57(61)58-43-60-64(44-63(58)76)78(52-29-20-45(21-30-52)46-22-35-56-55-18-16-17-19-67(55)79-68(56)38-46)66-42-51(74(13,14)15)41-65-69(66)75(60)59-40-50(73(10,11)12)28-37-62(59)77(65)54-33-25-48(26-34-54)71(4,5)6/h16-44H,1-15H3.

What are the key properties of 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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?

7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 18.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18,25-tritert-butyl-11,21-bis(4-tert-butylphenyl)-15-(4-dibenzofuran-3-ylphenyl)-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 168993896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).