8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene

C68H61BN2O3 — CID 171049630

About 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene

8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene (PubChem CID 171049630) has the molecular formula C68H61BN2O3 and a molecular weight of 965.06 g/mol. Its IUPAC name is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene.

Molecular Properties

• Compound Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene
• PubChem CID: 171049630
• Molecular Formula: C68H61BN2O3
• Molecular Weight: 965.06 g/mol
• Exact Mass: 964.48
• IUPAC Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1OCO4)B3c1ccc(-c3ccc4c(c3)oc3ccccc34)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C68H61BN2O3/c1-41-33-58-63-59(34-41)71(51-27-25-50(26-28-51)68(8,9)10)64-56(31-32-61-65(64)73-40-72-61)69(63)55-30-20-44(45-19-29-54-53-13-11-12-14-60(53)74-62(54)39-45)38-57(55)70(58)52-36-46(42-15-21-48(22-16-42)66(2,3)4)35-47(37-52)43-17-23-49(24-18-43)67(5,6)7/h11-39H,40H2,1-10H3
• InChIKey: RJJQJYQUSYSOLQ-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.06
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene?

The IUPAC name of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene (CID 171049630) is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene.

What is the SMILES notation for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene?

The canonical SMILES for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1OCO4)B3c1ccc(-c3ccc4c(c3)oc3ccccc34)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene?

The InChIKey is RJJQJYQUSYSOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN2O3/c1-41-33-58-63-59(34-41)71(51-27-25-50(26-28-51)68(8,9)10)64-56(31-32-61-65(64)73-40-72-61)69(63)55-30-20-44(45-19-29-54-53-13-11-12-14-60(53)74-62(54)39-45)38-57(55)70(58)52-36-46(42-15-21-48(22-16-42)66(2,3)4)35-47(37-52)43-17-23-49(24-18-43)67(5,6)7/h11-39H,40H2,1-10H3.

What are the key properties of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene?

8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene has a molecular weight of 965.06 g/mol, XLogP of 16.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-5-dibenzofuran-3-yl-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaene is sourced from PubChem (CID 171049630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).