18,24-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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

C79H66BN3O — CID 177058653

About 18,24-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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 177058653) has the molecular formula C79H66BN3O and a molecular weight of 1084.23 g/mol. Its IUPAC name is 18,24-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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: 177058653
• Molecular Formula: C79H66BN3O
• Molecular Weight: 1084.23 g/mol
• Exact Mass: 1083.53
• IUPAC Name: 18,24-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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: Cc1cc(-c2cccc3c2oc2ccccc23)cc(C)c1N1c2cc(C(C)(C)C)ccc2B2c3cc4c5ccccc5n(-c5ccccc5)c4cc3N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C79H66BN3O/c1-47-39-51(56-26-20-27-60-59-25-16-19-30-73(59)84-76(56)60)40-48(2)75(47)83-69-42-52(77(3,4)5)34-38-65(69)80-66-45-62-58-24-15-18-29-67(58)81(54-21-12-11-13-22-54)68(62)46-70(66)82(71-43-53(78(6,7)8)44-72(83)74(71)80)55-35-31-49(32-36-55)50-33-37-64-61(41-50)57-23-14-17-28-63(57)79(64,9)10/h11-46H,1-10H3
• InChIKey: OIIPWZWTWNVARQ-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.23
LogP ≤ 5	19.62
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-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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 177058653) is 18,24-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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 Cc1cc(-c2cccc3c2oc2ccccc23)cc(C)c1N1c2cc(C(C)(C)C)ccc2B2c3cc4c5ccccc5n(-c5ccccc5)c4cc3N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 18,24-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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 OIIPWZWTWNVARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H66BN3O/c1-47-39-51(56-26-20-27-60-59-25-16-19-30-73(59)84-76(56)60)40-48(2)75(47)83-69-42-52(77(3,4)5)34-38-65(69)80-66-45-62-58-24-15-18-29-67(58)81(54-21-12-11-13-22-54)68(62)46-70(66)82(71-43-53(78(6,7)8)44-72(83)74(71)80)55-35-31-49(32-36-55)50-33-37-64-61(41-50)57-23-14-17-28-63(57)79(64,9)10/h11-46H,1-10H3.

What are the key properties of 18,24-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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 1084.23 g/mol, XLogP of 19.62, 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-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-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 177058653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).