4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene

C47H55BN2O — CID 167373222

About 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene

4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene (PubChem CID 167373222) has the molecular formula C47H55BN2O and a molecular weight of 674.78 g/mol. Its IUPAC name is 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene.

Molecular Properties

• Compound Name: 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene
• PubChem CID: 167373222
• Molecular Formula: C47H55BN2O
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.44
• IUPAC Name: 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cccc1C)c1ccc(C(C)(C)C)cc1B3c1oc3c(c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C47H55BN2O/c1-28-25-36-39-37(26-28)50(40-29(2)15-14-16-30(40)3)35-22-19-32(45(7,8)9)27-34(35)48(39)43-41(38-42(51-43)47(12,13)24-23-46(38,10)11)49(36)33-20-17-31(18-21-33)44(4,5)6/h14-22,25-27H,23-24H2,1-13H3
• InChIKey: WNODNFZROPKSCD-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	11.23
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-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene?

The IUPAC name of 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene (CID 167373222) is 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene.

What is the SMILES notation for 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene?

The canonical SMILES for 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene is Cc1cc2c3c(c1)N(c1c(C)cccc1C)c1ccc(C(C)(C)C)cc1B3c1oc3c(c1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene?

The InChIKey is WNODNFZROPKSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55BN2O/c1-28-25-36-39-37(26-28)50(40-29(2)15-14-16-30(40)3)35-22-19-32(45(7,8)9)27-34(35)48(39)43-41(38-42(51-43)47(12,13)24-23-46(38,10)11)49(36)33-20-17-31(18-21-33)44(4,5)6/h14-22,25-27H,23-24H2,1-13H3.

What are the key properties of 4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene?

4-tert-butyl-14-(4-tert-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene has a molecular weight of 674.78 g/mol, XLogP of 11.23, 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-butylphenyl)-8-(2,6-dimethylphenyl)-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),3,5,9,11,13(24),15(23),16(21)-octaene is sourced from PubChem (CID 167373222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).