4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C54H65BN2 — CID 167392815

About 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 167392815) has the molecular formula C54H65BN2 and a molecular weight of 752.94 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 167392815
• Molecular Formula: C54H65BN2
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.52
• IUPAC Name: 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C54H65BN2/c1-32-23-46-48-47(24-32)57(43-21-17-34(25-33(43)2)49(3,4)5)44-22-18-35(50(6,7)8)26-41(44)55(48)42-28-39-40(54(15,16)31-53(39,13)14)29-45(42)56(46)36-19-20-37-38(27-36)52(11,12)30-51(37,9)10/h17-29H,30-31H2,1-16H3
• InChIKey: UARJHKVFIPVYRQ-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	12.90
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-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 167392815) is 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is UARJHKVFIPVYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65BN2/c1-32-23-46-48-47(24-32)57(43-21-17-34(25-33(43)2)49(3,4)5)44-22-18-35(50(6,7)8)26-41(44)55(48)42-28-39-40(54(15,16)31-53(39,13)14)29-45(42)56(46)36-19-20-37-38(27-36)52(11,12)30-51(37,9)10/h17-29H,30-31H2,1-16H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 752.94 g/mol, XLogP of 12.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butyl-2-methylphenyl)-11,18,18,20,20-pentamethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 167392815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).