18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene

C72H62BN3O — CID 177058662

About 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene

18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene (PubChem CID 177058662) has the molecular formula C72H62BN3O and a molecular weight of 996.12 g/mol. Its IUPAC name is 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 177058662
• Molecular Formula: C72H62BN3O
• Molecular Weight: 996.12 g/mol
• Exact Mass: 995.50
• IUPAC Name: 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene
• SMILES: Cc1cccc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3cc4c5ccccc5n(-c5c(C)cccc5C)c4cc3N(c3ccc(-c4cccc5c4oc4ccccc45)cc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C72H62BN3O/c1-43-21-18-22-44(2)68(43)75-59-31-16-14-27-52(59)56-41-58-63(42-62(56)75)74(60-35-33-48(37-55(60)47-25-12-11-13-26-47)51-29-20-30-54-53-28-15-17-32-66(53)77-70(51)54)64-39-50(72(8,9)10)40-65-67(64)73(58)57-38-49(71(5,6)7)34-36-61(57)76(65)69-45(3)23-19-24-46(69)4/h11-42H,1-10H3
• InChIKey: ZQDXMJYSEKPPRV-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 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene (CID 177058662) is 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene is Cc1cccc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3cc4c5ccccc5n(-c5c(C)cccc5C)c4cc3N(c3ccc(-c4cccc5c4oc4ccccc45)cc3-c3ccccc3)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene?

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

What are the key properties of 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene?

18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(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 18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(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(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 177058662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).