18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene

C51H59BN2 — CID 163519032

About 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene

18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 163519032) has the molecular formula C51H59BN2 and a molecular weight of 710.86 g/mol. Its IUPAC name is 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 163519032
• Molecular Formula: C51H59BN2
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.48
• IUPAC Name: 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: CCCCc1ccc(N2c3ccc(C)cc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cccc2c43)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C51H59BN2/c1-11-12-14-34-18-20-35(21-19-34)53-43-24-17-33(2)29-41(43)52-42-31-39-40(51(9,10)28-27-50(39,7)8)32-46(42)54(45-16-13-15-44(53)47(45)52)36-22-23-37-38(30-36)49(5,6)26-25-48(37,3)4/h13,15-24,29-32H,11-12,14,25-28H2,1-10H3
• InChIKey: DJEKOGOPYXQWFM-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	12.12
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-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene (CID 163519032) is 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene is CCCCc1ccc(N2c3ccc(C)cc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cccc2c43)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is DJEKOGOPYXQWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59BN2/c1-11-12-14-34-18-20-35(21-19-34)53-43-24-17-33(2)29-41(43)52-42-31-39-40(51(9,10)28-27-50(39,7)8)32-46(42)54(45-16-13-15-44(53)47(45)52)36-22-23-37-38(30-36)49(5,6)26-25-48(37,3)4/h13,15-24,29-32H,11-12,14,25-28H2,1-10H3.

What are the key properties of 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene?

18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 710.86 g/mol, XLogP of 12.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-butylphenyl)-5,5,8,8,22-pentamethyl-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),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 163519032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).