12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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

C60H53BN2 — CID 167393907

About 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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

12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 167393907) has the molecular formula C60H53BN2 and a molecular weight of 812.91 g/mol. Its IUPAC name is 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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: 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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: 167393907
• Molecular Formula: C60H53BN2
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.43
• IUPAC Name: 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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(c1cccc4c1-c1ccccc1C4(C)C)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C60H53BN2/c1-38-33-54-57-55(34-38)63(52-24-16-23-46-56(52)44-21-14-15-22-45(44)60(46,6)7)53-37-48-47(58(2,3)31-32-59(48,4)5)36-50(53)61(57)49-35-42(40-19-12-9-13-20-40)27-30-51(49)62(54)43-28-25-41(26-29-43)39-17-10-8-11-18-39/h8-30,33-37H,31-32H2,1-7H3
• InChIKey: WFGITPHULBFMSX-UHFFFAOYSA-N
• XLogP: 14.07
• 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	812.91
LogP ≤ 5	14.07
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 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 167393907) is 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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(c1cccc4c1-c1ccccc1C4(C)C)c1cc4c(cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 WFGITPHULBFMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53BN2/c1-38-33-54-57-55(34-38)63(52-24-16-23-46-56(52)44-21-14-15-22-45(44)60(46,6)7)53-37-48-47(58(2,3)31-32-59(48,4)5)36-50(53)61(57)49-35-42(40-19-12-9-13-20-40)27-30-51(49)62(54)43-28-25-41(26-29-43)39-17-10-8-11-18-39/h8-30,33-37H,31-32H2,1-7H3.

What are the key properties of 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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?

12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 812.91 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-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 167393907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).