21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C58H65BN2 — CID 167392205

About 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167392205) has the molecular formula C58H65BN2 and a molecular weight of 800.98 g/mol. Its IUPAC name is 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167392205
• Molecular Formula: C58H65BN2
• Molecular Weight: 800.98 g/mol
• Exact Mass: 800.52
• IUPAC Name: 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1C)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C58H65BN2/c1-36-29-51-53-52(30-36)61(48-24-19-39(31-37(48)2)38-17-15-14-16-18-38)49-32-40(54(3,4)5)20-23-46(49)59(53)47-34-44-45(58(12,13)28-27-57(44,10)11)35-50(47)60(51)41-21-22-42-43(33-41)56(8,9)26-25-55(42,6)7/h14-24,29-35H,25-28H2,1-13H3
• InChIKey: OWXLNGUAGVEAQW-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.98
LogP ≤ 5	14.05
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 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167392205) is 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1C)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is OWXLNGUAGVEAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65BN2/c1-36-29-51-53-52(30-36)61(48-24-19-39(31-37(48)2)38-17-15-14-16-18-38)49-32-40(54(3,4)5)20-23-46(49)59(53)47-34-44-45(58(12,13)28-27-57(44,10)11)35-50(47)60(51)41-21-22-42-43(33-41)56(8,9)26-25-55(42,6)7/h14-24,29-35H,25-28H2,1-13H3.

What are the key properties of 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 800.98 g/mol, XLogP of 14.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-5,5,8,8,15-pentamethyl-18-(2-methyl-4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167392205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).