11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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

C58H57BN2 — CID 167393431

About 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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

11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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 167393431) has the molecular formula C58H57BN2 and a molecular weight of 792.92 g/mol. Its IUPAC name is 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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: 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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: 167393431
• Molecular Formula: C58H57BN2
• Molecular Weight: 792.92 g/mol
• Exact Mass: 792.46
• IUPAC Name: 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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(c1cc(-c4ccccc4)ccc1C)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C58H57BN2/c1-36-27-52-54-53(28-36)61(49-29-40(22-21-37(49)2)38-17-13-11-14-18-38)50-30-41(39-19-15-12-16-20-39)23-26-47(50)59(54)48-32-45-46(58(9,10)35-57(45,7)8)33-51(48)60(52)42-24-25-43-44(31-42)56(5,6)34-55(43,3)4/h11-33H,34-35H2,1-10H3
• InChIKey: RREZJULPQRVLKK-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.92
LogP ≤ 5	13.64
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 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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 167393431) is 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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(c1cc(-c4ccccc4)ccc1C)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C.

What is the InChIKey of 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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 RREZJULPQRVLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57BN2/c1-36-27-52-54-53(28-36)61(49-29-40(22-21-37(49)2)38-17-13-11-14-18-38)50-30-41(39-19-15-12-16-20-39)23-26-47(50)59(54)48-32-45-46(58(9,10)35-57(45,7)8)33-51(48)60(52)42-24-25-43-44(31-42)56(5,6)34-55(43,3)4/h11-33H,34-35H2,1-10H3.

What are the key properties of 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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?

11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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 792.92 g/mol, XLogP of 13.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18,18,20,20-pentamethyl-8-(2-methyl-5-phenylphenyl)-5-phenyl-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 167393431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).