4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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

C66H67BN2 — CID 167390725

About 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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

4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 167390725) has the molecular formula C66H67BN2 and a molecular weight of 899.09 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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: 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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: 167390725
• Molecular Formula: C66H67BN2
• Molecular Weight: 899.09 g/mol
• Exact Mass: 898.54
• IUPAC Name: 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(-c3ccc(C(C)(C)C)cc3)ccc1N2c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)CC(C)(C)C4
• InChI: InChI=1S/C66H67BN2/c1-42-34-60-62-61(35-42)69(57-33-29-52(65(8,9)10)39-54(57)46-16-14-13-15-17-46)59-38-49-41-66(11,12)40-48(49)37-56(59)67(62)55-36-47(45-20-27-51(28-21-45)64(5,6)7)24-32-58(55)68(60)53-30-22-44(23-31-53)43-18-25-50(26-19-43)63(2,3)4/h13-39H,40-41H2,1-12H3
• InChIKey: XLVHAULQEDWCSG-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.09
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 167390725) is 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(-c3ccc(C(C)(C)C)cc3)ccc1N2c1ccc(-c2ccc(C(C)(C)C)cc2)cc1)CC(C)(C)C4.

What is the InChIKey of 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 XLVHAULQEDWCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67BN2/c1-42-34-60-62-61(35-42)69(57-33-29-52(65(8,9)10)39-54(57)46-16-14-13-15-17-46)59-38-49-41-66(11,12)40-48(49)37-56(59)67(62)55-36-47(45-20-27-51(28-21-45)64(5,6)7)24-32-58(55)68(60)53-30-22-44(23-31-53)43-18-25-50(26-19-43)63(2,3)4/h13-39H,40-41H2,1-12H3.

What are the key properties of 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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?

4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 899.09 g/mol, XLogP of 16.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-11,19,19-trimethyl-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 167390725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).