22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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

C60H63BN2 — CID 167392118

About 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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

22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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 167392118) has the molecular formula C60H63BN2 and a molecular weight of 822.99 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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: 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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: 167392118
• Molecular Formula: C60H63BN2
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.51
• IUPAC Name: 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C60H63BN2/c1-38-31-54-56-55(32-38)63(51-27-24-43(57(3,4)5)34-45(51)41-21-17-14-18-22-41)52-28-25-44(58(6,7)8)35-48(52)61(56)49-36-46-47(60(11,12)30-29-59(46,9)10)37-53(49)62(54)50-26-23-42(33-39(50)2)40-19-15-13-16-20-40/h13-28,31-37H,29-30H2,1-12H3
• InChIKey: GJGSTDHCOIMYER-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	14.66
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 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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 167392118) is 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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)c1ccc(C(C)(C)C)cc1B3c1cc3c(cc1N2c1ccc(-c2ccccc2)cc1C)C(C)(C)CCC3(C)C.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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 GJGSTDHCOIMYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63BN2/c1-38-31-54-56-55(32-38)63(51-27-24-43(57(3,4)5)34-45(51)41-21-17-14-18-22-41)52-28-25-44(58(6,7)8)35-48(52)61(56)49-36-46-47(60(11,12)30-29-59(46,9)10)37-53(49)62(54)50-26-23-42(33-39(50)2)40-19-15-13-16-20-40/h13-28,31-37H,29-30H2,1-12H3.

What are the key properties of 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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?

22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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 822.99 g/mol, XLogP of 14.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-12-(2-methyl-4-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 167392118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).