11-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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

C57H47BN2 — CID 153497528

About 11-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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 153497528) has the molecular formula C57H47BN2 and a molecular weight of 770.83 g/mol. Its IUPAC name is 11-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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: 153497528
• Molecular Formula: C57H47BN2
• Molecular Weight: 770.83 g/mol
• Exact Mass: 770.38
• IUPAC Name: 11-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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: CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)B3c5ccc(-c6ccccc6)cc5N(c5ccccc5)c5cc(C6CCCCC6)cc(c53)N4c3ccccc3)cc21
• InChI: InChI=1S/C57H47BN2/c1-57(2)48-26-16-15-25-46(48)47-30-27-40(33-49(47)57)41-29-32-52-51(34-41)58-50-31-28-42(38-17-7-3-8-18-38)35-53(50)60(45-23-13-6-14-24-45)55-37-43(39-19-9-4-10-20-39)36-54(56(55)58)59(52)44-21-11-5-12-22-44/h3,5-8,11-18,21-37,39H,4,9-10,19-20H2,1-2H3
• InChIKey: HRZZXBJXPPVNHJ-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.83
LogP ≤ 5	13.46
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-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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 153497528) is 11-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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 CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)B3c5ccc(-c6ccccc6)cc5N(c5ccccc5)c5cc(C6CCCCC6)cc(c53)N4c3ccccc3)cc21.

What is the InChIKey of 11-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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 HRZZXBJXPPVNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47BN2/c1-57(2)48-26-16-15-25-46(48)47-30-27-40(33-49(47)57)41-29-32-52-51(34-41)58-50-31-28-42(38-17-7-3-8-18-38)35-53(50)60(45-23-13-6-14-24-45)55-37-43(39-19-9-4-10-20-39)36-54(56(55)58)59(52)44-21-11-5-12-22-44/h3,5-8,11-18,21-37,39H,4,9-10,19-20H2,1-2H3.

What are the key properties of 11-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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 770.83 g/mol, XLogP of 13.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-4-(9,9-dimethylfluoren-2-yl)-8,14,17-triphenyl-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 153497528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).