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

C64H71BN2 — CID 167393090

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

18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 167393090) has the molecular formula C64H71BN2 and a molecular weight of 879.10 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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: 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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: 167393090
• Molecular Formula: C64H71BN2
• Molecular Weight: 879.10 g/mol
• Exact Mass: 878.57
• IUPAC Name: 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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(-c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C64H71BN2/c1-40-33-57-59-58(34-40)67(54-30-27-47(62(9,10)11)37-48(54)43-19-17-16-18-20-43)56-39-50-49(63(12,13)31-32-64(50,14)15)38-52(56)65(59)51-28-23-44(42-21-24-45(25-22-42)60(3,4)5)36-55(51)66(57)53-29-26-46(35-41(53)2)61(6,7)8/h16-30,33-39H,31-32H2,1-15H3
• InChIKey: UPMXGBBNXSRUCI-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.10
LogP ≤ 5	15.96
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 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 167393090) is 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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(-c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 UPMXGBBNXSRUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H71BN2/c1-40-33-57-59-58(34-40)67(54-30-27-47(62(9,10)11)37-48(54)43-19-17-16-18-20-43)56-39-50-49(63(12,13)31-32-64(50,14)15)38-52(56)65(59)51-28-23-44(42-21-24-45(25-22-42)60(3,4)5)36-55(51)66(57)53-29-26-46(35-41(53)2)61(6,7)8/h16-30,33-39H,31-32H2,1-15H3.

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

18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 879.10 g/mol, XLogP of 15.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-methylphenyl)-21-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 167393090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).