11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C57H47BN2O — CID 176735681

About 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176735681) has the molecular formula C57H47BN2O and a molecular weight of 786.83 g/mol. Its IUPAC name is 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176735681
• Molecular Formula: C57H47BN2O
• Molecular Weight: 786.83 g/mol
• Exact Mass: 786.38
• IUPAC Name: 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCCCc1cc2c(cc1N1c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(-c5ccccc5)ccc4Oc4cc(C(C)(C)C)cc1c43)Cc1ccccc1-2
• InChI: InChI=1S/C57H47BN2O/c1-5-6-16-39-30-46-40(29-38-19-10-11-20-43(38)46)32-51(39)60-52-35-42(59-49-23-14-12-21-44(49)45-22-13-15-24-50(45)59)26-27-47(52)58-48-31-37(36-17-8-7-9-18-36)25-28-54(48)61-55-34-41(57(2,3)4)33-53(60)56(55)58/h7-15,17-28,30-35H,5-6,16,29H2,1-4H3
• InChIKey: UIAVADNEURBFGG-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.83
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176735681) is 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCCCc1cc2c(cc1N1c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(-c5ccccc5)ccc4Oc4cc(C(C)(C)C)cc1c43)Cc1ccccc1-2.

What is the InChIKey of 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is UIAVADNEURBFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47BN2O/c1-5-6-16-39-30-46-40(29-38-19-10-11-20-43(38)46)32-51(39)60-52-35-42(59-49-23-14-12-21-44(49)45-22-13-15-24-50(45)59)26-27-47(52)58-48-31-37(36-17-8-7-9-18-36)25-28-54(48)61-55-34-41(57(2,3)4)33-53(60)56(55)58/h7-15,17-28,30-35H,5-6,16,29H2,1-4H3.

What are the key properties of 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 786.83 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(3-butyl-9H-fluoren-2-yl)-17-carbazol-9-yl-4-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176735681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).