22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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

C56H69BN2 — CID 167391110

About 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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

22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167391110) has the molecular formula C56H69BN2 and a molecular weight of 780.99 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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: 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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: 167391110
• Molecular Formula: C56H69BN2
• Molecular Weight: 780.99 g/mol
• Exact Mass: 780.56
• IUPAC Name: 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C56H69BN2/c1-33-24-48-50-49(25-33)59(46-30-41-38(27-35(46)3)55(14,15)32-56(41,16)17)47-31-40-39(53(10,11)22-23-54(40,12)13)29-43(47)57(50)42-28-37(52(7,8)9)19-21-45(42)58(48)44-20-18-36(26-34(44)2)51(4,5)6/h18-21,24-31H,22-23,32H2,1-17H3
• InChIKey: DEJUDWAETBRGNE-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.99
LogP ≤ 5	13.60
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-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167391110) is 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1C)C(C)(C)CCC4(C)C.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 DEJUDWAETBRGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69BN2/c1-33-24-48-50-49(25-33)59(46-30-41-38(27-35(46)3)55(14,15)32-56(41,16)17)47-31-40-39(53(10,11)22-23-54(40,12)13)29-43(47)57(50)42-28-37(52(7,8)9)19-21-45(42)58(48)44-20-18-36(26-34(44)2)51(4,5)6/h18-21,24-31H,22-23,32H2,1-17H3.

What are the key properties of 22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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?

22-tert-butyl-18-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 780.99 g/mol, XLogP of 13.60, 2 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-methylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167391110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).