12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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

C61H57BN2 — CID 166497452

About 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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

12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 166497452) has the molecular formula C61H57BN2 and a molecular weight of 828.95 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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: 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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: 166497452
• Molecular Formula: C61H57BN2
• Molecular Weight: 828.95 g/mol
• Exact Mass: 828.46
• IUPAC Name: 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1cccc(-c2ccccc2)c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C61H57BN2/c1-40-33-56-58-57(34-40)64(53-30-28-46(59(2,3)4)37-48(53)43-23-16-11-17-24-43)55-39-50-49(60(5,6)31-32-61(50,7)8)38-52(55)62(58)51-29-27-45(42-21-14-10-15-22-42)36-54(51)63(56)47-26-18-25-44(35-47)41-19-12-9-13-20-41/h9-30,33-39H,31-32H2,1-8H3
• InChIKey: STSXLYMNCKEGSU-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.95
LogP ≤ 5	14.73
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 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 166497452) is 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1cccc(-c2ccccc2)c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 STSXLYMNCKEGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57BN2/c1-40-33-56-58-57(34-40)64(53-30-28-46(59(2,3)4)37-48(53)43-23-16-11-17-24-43)55-39-50-49(60(5,6)31-32-61(50,7)8)38-52(55)62(58)51-29-27-45(42-21-14-10-15-22-42)36-54(51)63(56)47-26-18-25-44(35-47)41-19-12-9-13-20-41/h9-30,33-39H,31-32H2,1-8H3.

What are the key properties of 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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?

12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 828.95 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-21-phenyl-18-(3-phenylphenyl)-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 166497452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).