15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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

C76H75BN2 — CID 170723984

About 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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

15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 170723984) has the molecular formula C76H75BN2 and a molecular weight of 1027.26 g/mol. Its IUPAC name is 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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: 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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: 170723984
• Molecular Formula: C76H75BN2
• Molecular Weight: 1027.26 g/mol
• Exact Mass: 1026.60
• IUPAC Name: 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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: CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2C(C)(C)c2ccccc2-3)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C76H75BN2/c1-71(2,3)48-33-38-64-62(41-48)77-63-44-60-61(74(9,10)40-39-73(60,7)8)45-65(63)79(51-36-31-47(32-37-51)53-24-20-26-57-55-22-16-18-28-59(55)76(13,14)69(53)57)67-43-49(72(4,5)6)42-66(70(67)77)78(64)50-34-29-46(30-35-50)52-23-19-25-56-54-21-15-17-27-58(54)75(11,12)68(52)56/h15-38,41-45H,39-40H2,1-14H3
• InChIKey: SANKJFVCFIGFHJ-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.26
LogP ≤ 5	18.66
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 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 170723984) is 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc(-c5cccc6c5C(C)(C)c5ccccc5-6)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(-c2cccc3c2C(C)(C)c2ccccc2-3)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 SANKJFVCFIGFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H75BN2/c1-71(2,3)48-33-38-64-62(41-48)77-63-44-60-61(74(9,10)40-39-73(60,7)8)45-65(63)79(51-36-31-47(32-37-51)53-24-20-26-57-55-22-16-18-28-59(55)76(13,14)69(53)57)67-43-49(72(4,5)6)42-66(70(67)77)78(64)50-34-29-46(30-35-50)52-23-19-25-56-54-21-15-17-27-58(54)75(11,12)68(52)56/h15-38,41-45H,39-40H2,1-14H3.

What are the key properties of 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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?

15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 1027.26 g/mol, XLogP of 18.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22-ditert-butyl-12,18-bis[4-(9,9-dimethylfluoren-1-yl)phenyl]-5,5,8,8-tetramethyl-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 170723984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).