11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C61H57BN2 — CID 176635294

About 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176635294) has the molecular formula C61H57BN2 and a molecular weight of 828.95 g/mol. Its IUPAC name is 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176635294
• Molecular Formula: C61H57BN2
• Molecular Weight: 828.95 g/mol
• Exact Mass: 828.46
• IUPAC Name: 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1ccccc1-c1ccc(N2c3ccc(-c4ccccc4C)cc3B3c4ccc(C(C)(C)C)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C61H57BN2/c1-38-17-11-13-19-46(38)40-23-27-44(28-24-40)63-54-32-25-41(47-20-14-12-18-39(47)2)33-53(54)62-52-31-26-42(59(3,4)5)34-55(52)64(57-36-43(60(6,7)8)35-56(63)58(57)62)45-29-30-49-48-21-15-16-22-50(48)61(9,10)51(49)37-45/h11-37H,1-10H3
• InChIKey: KPQRUXQHTDRHKH-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.95
LogP ≤ 5	14.62
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 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176635294) is 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1ccccc1-c1ccc(N2c3ccc(-c4ccccc4C)cc3B3c4ccc(C(C)(C)C)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is KPQRUXQHTDRHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57BN2/c1-38-17-11-13-19-46(38)40-23-27-44(28-24-40)63-54-32-25-41(47-20-14-12-18-39(47)2)33-53(54)62-52-31-26-42(59(3,4)5)34-55(52)64(57-36-43(60(6,7)8)35-56(63)58(57)62)45-29-30-49-48-21-15-16-22-50(48)61(9,10)51(49)37-45/h11-37H,1-10H3.

What are the key properties of 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 828.95 g/mol, XLogP of 14.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-14-(9,9-dimethylfluoren-2-yl)-4-(2-methylphenyl)-8-[4-(2-methylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176635294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).