8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C68H71BN2O2 — CID 171049568

About 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 171049568) has the molecular formula C68H71BN2O2 and a molecular weight of 959.14 g/mol. Its IUPAC name is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 171049568
• Molecular Formula: C68H71BN2O2
• Molecular Weight: 959.14 g/mol
• Exact Mass: 958.56
• IUPAC Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc(-c3ccc(C(C)(C)C)cc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCO4
• InChI: InChI=1S/C68H71BN2O2/c1-41-30-59-63-60(31-41)71(64-42(2)32-53(33-43(64)3)68(13,14)15)58-39-62-61(72-40-73-62)38-56(58)69(63)55-29-22-47(44-16-23-50(24-17-44)65(4,5)6)37-57(55)70(59)54-35-48(45-18-25-51(26-19-45)66(7,8)9)34-49(36-54)46-20-27-52(28-21-46)67(10,11)12/h16-39H,40H2,1-15H3
• InChIKey: LOCVSKPZBSRMMM-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.14
LogP ≤ 5	16.61
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 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 171049568) is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc(-c3ccc(C(C)(C)C)cc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCO4.

What is the InChIKey of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is LOCVSKPZBSRMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H71BN2O2/c1-41-30-59-63-60(31-41)71(64-42(2)32-53(33-43(64)3)68(13,14)15)58-39-62-61(72-40-73-62)38-56(58)69(63)55-29-22-47(44-16-23-50(24-17-44)65(4,5)6)37-57(55)70(59)54-35-48(45-18-25-51(26-19-45)66(7,8)9)34-49(36-54)46-20-27-52(28-21-46)67(10,11)12/h16-39H,40H2,1-15H3.

What are the key properties of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 959.14 g/mol, XLogP of 16.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-5-(4-tert-butylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 171049568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).