4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene

C51H63BN2O — CID 167384876

About 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene

4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene (PubChem CID 167384876) has the molecular formula C51H63BN2O and a molecular weight of 730.89 g/mol. Its IUPAC name is 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene.

Molecular Properties

• Compound Name: 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene
• PubChem CID: 167384876
• Molecular Formula: C51H63BN2O
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.50
• IUPAC Name: 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C51H63BN2O/c1-30-25-39-42-40(26-30)54(43-31(2)27-35(28-32(43)3)49(10,11)12)44-41-45(51(15,16)24-23-50(41,13)14)55-46(44)52(42)37-29-34(48(7,8)9)19-22-38(37)53(39)36-20-17-33(18-21-36)47(4,5)6/h17-22,25-29H,23-24H2,1-16H3
• InChIKey: FHGOJVXVNHYLNV-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The IUPAC name of 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene (CID 167384876) is 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene.

What is the SMILES notation for 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The canonical SMILES for 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

The InChIKey is FHGOJVXVNHYLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63BN2O/c1-30-25-39-42-40(26-30)54(43-31(2)27-35(28-32(43)3)49(10,11)12)44-41-45(51(15,16)24-23-50(41,13)14)55-46(44)52(42)37-29-34(48(7,8)9)19-22-38(37)53(39)36-20-17-33(18-21-36)47(4,5)6/h17-22,25-29H,23-24H2,1-16H3.

What are the key properties of 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene?

4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene has a molecular weight of 730.89 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene is sourced from PubChem (CID 167384876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).