4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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

C62H67BN2 — CID 167393447

About 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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 167393447) has the molecular formula C62H67BN2 and a molecular weight of 851.04 g/mol. Its IUPAC name is 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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: 167393447
• Molecular Formula: C62H67BN2
• Molecular Weight: 851.04 g/mol
• Exact Mass: 850.54
• IUPAC Name: 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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: CC(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)CC(C)(C)C4
• InChI: InChI=1S/C62H67BN2/c1-39(2)42-31-55-57-56(32-42)65(58-49(40-20-16-14-17-21-40)34-47(61(9,10)11)35-50(58)41-22-18-15-19-23-41)54-33-44-38-62(12,13)37-43(44)30-51(54)63(57)52-36-46(60(6,7)8)26-29-53(52)64(55)48-27-24-45(25-28-48)59(3,4)5/h14-36,39H,37-38H2,1-13H3
• InChIKey: HKKIFLXRFXBWSB-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.04
LogP ≤ 5	15.24
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-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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 167393447) is 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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 CC(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)CC(C)(C)C4.

What is the InChIKey of 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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 HKKIFLXRFXBWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67BN2/c1-39(2)42-31-55-57-56(32-42)65(58-49(40-20-16-14-17-21-40)34-47(61(9,10)11)35-50(58)41-22-18-15-19-23-41)54-33-44-38-62(12,13)37-43(44)30-51(54)63(57)52-36-46(60(6,7)8)26-29-53(52)64(55)48-27-24-45(25-28-48)59(3,4)5/h14-36,39H,37-38H2,1-13H3.

What are the key properties of 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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 851.04 g/mol, XLogP of 15.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-8-(4-tert-butylphenyl)-19,19-dimethyl-11-propan-2-yl-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 167393447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).