8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene

C60H63BN2O2 — CID 171049515

About 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene

8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 171049515) has the molecular formula C60H63BN2O2 and a molecular weight of 854.99 g/mol. Its IUPAC name is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 171049515
• Molecular Formula: C60H63BN2O2
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.50
• IUPAC Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCO4
• InChI: InChI=1S/C60H63BN2O2/c1-37-28-52-56-53(29-37)63(47-31-40(38-14-18-42(19-15-38)57(2,3)4)30-41(32-47)39-16-20-43(21-17-39)58(5,6)7)50-27-24-45(60(11,12)13)33-48(50)61(56)49-34-54-55(65-36-64-54)35-51(49)62(52)46-25-22-44(23-26-46)59(8,9)10/h14-35H,36H2,1-13H3
• InChIKey: BPOVHTGNSFIBSJ-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	14.33
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]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene (CID 171049515) is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-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]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is BPOVHTGNSFIBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63BN2O2/c1-37-28-52-56-53(29-37)63(47-31-40(38-14-18-42(19-15-38)57(2,3)4)30-41(32-47)39-16-20-43(21-17-39)58(5,6)7)50-27-24-45(60(11,12)13)33-48(50)61(56)49-34-54-55(65-36-64-54)35-51(49)62(52)46-25-22-44(23-26-46)59(8,9)10/h14-35H,36H2,1-13H3.

What are the key properties of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene?

8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 854.99 g/mol, XLogP of 14.33, 4 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]-4-tert-butyl-14-(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),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 171049515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).