5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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

C56H63BN2 — CID 166497518

About 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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

5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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 166497518) has the molecular formula C56H63BN2 and a molecular weight of 774.95 g/mol. Its IUPAC name is 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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: 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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: 166497518
• Molecular Formula: C56H63BN2
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.51
• IUPAC Name: 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C56H63BN2/c1-35-27-49-51-50(28-35)59(46-26-24-38(53(5,6)7)30-41(46)36-19-16-15-17-20-36)48-33-43-42(55(11,12)34-56(43,13)14)32-45(48)57(51)44-25-23-39(54(8,9)10)31-47(44)58(49)40-22-18-21-37(29-40)52(2,3)4/h15-33H,34H2,1-14H3
• InChIKey: MRLQSYSGJNDHPB-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	13.60
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 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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 166497518) is 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CC4(C)C.

What is the InChIKey of 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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 MRLQSYSGJNDHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63BN2/c1-35-27-49-51-50(28-35)59(46-26-24-38(53(5,6)7)30-41(46)36-19-16-15-17-20-36)48-33-43-42(55(11,12)34-56(43,13)14)32-45(48)57(51)44-25-23-39(54(8,9)10)31-47(44)58(49)40-22-18-21-37(29-40)52(2,3)4/h15-33H,34H2,1-14H3.

What are the key properties of 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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?

5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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 774.95 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(3-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-11,18,18,20,20-pentamethyl-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 166497518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).