15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C47H52BClN2 — CID 170723339

About 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 170723339) has the molecular formula C47H52BClN2 and a molecular weight of 691.21 g/mol. Its IUPAC name is 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 170723339
• Molecular Formula: C47H52BClN2
• Molecular Weight: 691.21 g/mol
• Exact Mass: 690.39
• IUPAC Name: 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1ccc(N2c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc(Cl)cc5)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C47H52BClN2/c1-29-12-17-33(18-13-29)51-40-28-36-35(46(8,9)22-23-47(36,10)11)27-38(40)48-37-21-14-30(44(2,3)4)24-39(37)50(34-19-15-32(49)16-20-34)41-25-31(45(5,6)7)26-42(51)43(41)48/h12-21,24-28H,22-23H2,1-11H3
• InChIKey: VTNKQBZYCFSBKI-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.21
LogP ≤ 5	11.68
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 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 170723339) is 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is Cc1ccc(N2c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc(Cl)cc5)c5cc(C(C)(C)C)cc2c53)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is VTNKQBZYCFSBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52BClN2/c1-29-12-17-33(18-13-29)51-40-28-36-35(46(8,9)22-23-47(36,10)11)27-38(40)48-37-21-14-30(44(2,3)4)24-39(37)50(34-19-15-32(49)16-20-34)41-25-31(45(5,6)7)26-42(51)43(41)48/h12-21,24-28H,22-23H2,1-11H3.

What are the key properties of 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 691.21 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-ditert-butyl-18-(4-chlorophenyl)-5,5,8,8-tetramethyl-12-(4-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 170723339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).