5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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

C59H59BN2 — CID 167393048

About 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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

5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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 167393048) has the molecular formula C59H59BN2 and a molecular weight of 806.95 g/mol. Its IUPAC name is 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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: 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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: 167393048
• Molecular Formula: C59H59BN2
• Molecular Weight: 806.95 g/mol
• Exact Mass: 806.48
• IUPAC Name: 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C59H59BN2/c1-37-29-53-55-54(30-37)62(51-34-47-44(31-38(51)2)58(7,8)36-59(47,9)10)52-35-46-45(56(3,4)27-28-57(46,5)6)33-49(52)60(55)48-32-42(40-19-15-12-16-20-40)23-26-50(48)61(53)43-24-21-41(22-25-43)39-17-13-11-14-18-39/h11-26,29-35H,27-28,36H2,1-10H3
• InChIKey: UJYLQVOMBZUMIX-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.95
LogP ≤ 5	14.03
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 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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 167393048) is 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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 UJYLQVOMBZUMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H59BN2/c1-37-29-53-55-54(30-37)62(51-34-47-44(31-38(51)2)58(7,8)36-59(47,9)10)52-35-46-45(56(3,4)27-28-57(46,5)6)33-49(52)60(55)48-32-42(40-19-15-12-16-20-40)23-26-50(48)61(53)43-24-21-41(22-25-43)39-17-13-11-14-18-39/h11-26,29-35H,27-28,36H2,1-10H3.

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

5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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 806.95 g/mol, XLogP of 14.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-22-phenyl-18-(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 167393048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).