18,24-ditert-butyl-15-(4-dibenzofuran-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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

C65H55BN2O — CID 176635427

About 18,24-ditert-butyl-15-(4-dibenzofuran-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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 176635427) has the molecular formula C65H55BN2O and a molecular weight of 890.98 g/mol. Its IUPAC name is 18,24-ditert-butyl-15-(4-dibenzofuran-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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: 176635427
• Molecular Formula: C65H55BN2O
• Molecular Weight: 890.98 g/mol
• Exact Mass: 890.44
• IUPAC Name: 18,24-ditert-butyl-15-(4-dibenzofuran-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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: CC(C)(C)c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc(-c3cccc4oc5ccccc5c34)cc1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C65H55BN2O/c1-63(2,3)43-29-34-53-55(35-43)67(45-30-25-41(26-31-45)40-17-10-9-11-18-40)57-36-44(64(4,5)6)37-58-62(57)66(53)54-38-50-48-19-12-14-22-51(48)65(7,8)52(50)39-56(54)68(58)46-32-27-42(28-33-46)47-21-16-24-60-61(47)49-20-13-15-23-59(49)69-60/h9-39H,1-8H3
• InChIKey: BHUMODSKQIZWAL-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.98
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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 176635427) is 18,24-ditert-butyl-15-(4-dibenzofuran-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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 CC(C)(C)c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc(-c3cccc4oc5ccccc5c34)cc1)C(C)(C)c1ccccc1-2.

What is the InChIKey of 18,24-ditert-butyl-15-(4-dibenzofuran-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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 BHUMODSKQIZWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H55BN2O/c1-63(2,3)43-29-34-53-55(35-43)67(45-30-25-41(26-31-45)40-17-10-9-11-18-40)57-36-44(64(4,5)6)37-58-62(57)66(53)54-38-50-48-19-12-14-22-51(48)65(7,8)52(50)39-56(54)68(58)46-32-27-42(28-33-46)47-21-16-24-60-61(47)49-20-13-15-23-59(49)69-60/h9-39H,1-8H3.

What are the key properties of 18,24-ditert-butyl-15-(4-dibenzofuran-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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 890.98 g/mol, XLogP of 15.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-ditert-butyl-15-(4-dibenzofuran-1-ylphenyl)-11,11-dimethyl-21-(4-phenylphenyl)-15,21-diaza-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 176635427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).