11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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

C84H70BN3O — CID 176736193

About 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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 176736193) has the molecular formula C84H70BN3O and a molecular weight of 1148.32 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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: 176736193
• Molecular Formula: C84H70BN3O
• Molecular Weight: 1148.32 g/mol
• Exact Mass: 1147.56
• IUPAC Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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: CCCCc1c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)cc2c1oc1ccccc12
• InChI: InChI=1S/C84H70BN3O/c1-8-9-36-65-80(68(57-34-20-13-21-35-57)53-69-64-39-24-27-42-78(64)89-82(65)69)88-75-52-61(86-72-40-25-22-37-62(72)63-38-23-26-41-73(63)86)44-45-70(75)85-71-47-58(54-28-14-10-15-29-54)43-46-74(71)87(76-50-60(84(5,6)7)51-77(88)79(76)85)81-66(55-30-16-11-17-31-55)48-59(83(2,3)4)49-67(81)56-32-18-12-19-33-56/h10-35,37-53H,8-9,36H2,1-7H3
• InChIKey: DVNUKYRBHNWZHC-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.32
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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 176736193) is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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 CCCCc1c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)cc2c1oc1ccccc12.

What is the InChIKey of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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 DVNUKYRBHNWZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H70BN3O/c1-8-9-36-65-80(68(57-34-20-13-21-35-57)53-69-64-39-24-27-42-78(64)89-82(65)69)88-75-52-61(86-72-40-25-22-37-62(72)63-38-23-26-41-73(63)86)44-45-70(75)85-71-47-58(54-28-14-10-15-29-54)43-46-74(71)87(76-50-60(84(5,6)7)51-77(88)79(76)85)81-66(55-30-16-11-17-31-55)48-59(83(2,3)4)49-67(81)56-32-18-12-19-33-56/h10-35,37-53H,8-9,36H2,1-7H3.

What are the key properties of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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 1148.32 g/mol, XLogP of 21.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-4-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 176736193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).