11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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

C84H71BN2O — CID 171736873

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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 171736873) has the molecular formula C84H71BN2O and a molecular weight of 1135.32 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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: 171736873
• Molecular Formula: C84H71BN2O
• Molecular Weight: 1135.32 g/mol
• Exact Mass: 1134.57
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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: CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5cccc6c5oc5ccccc56)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C84H71BN2O/c1-82(2,3)61-48-67(55-30-17-11-18-31-55)79(68(49-61)56-32-19-12-20-33-56)86-73-44-42-59(54-28-15-10-16-29-54)46-71(73)85-72-47-60(64-39-27-40-66-65-38-25-26-41-77(65)88-81(64)66)43-45-74(72)87(76-53-63(84(7,8)9)52-75(86)78(76)85)80-69(57-34-21-13-22-35-57)50-62(83(4,5)6)51-70(80)58-36-23-14-24-37-58/h10-53H,1-9H3
• InChIKey: FRUICKWLETWREX-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.32
LogP ≤ 5	21.56
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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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 171736873) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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 CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5cccc6c5oc5ccccc56)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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 FRUICKWLETWREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H71BN2O/c1-82(2,3)61-48-67(55-30-17-11-18-31-55)79(68(49-61)56-32-19-12-20-33-56)86-73-44-42-59(54-28-15-10-16-29-54)46-71(73)85-72-47-60(64-39-27-40-66-65-38-25-26-41-77(65)88-81(64)66)43-45-74(72)87(76-53-63(84(7,8)9)52-75(86)78(76)85)80-69(57-34-21-13-22-35-57)50-62(83(4,5)6)51-70(80)58-36-23-14-24-37-58/h10-53H,1-9H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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 1135.32 g/mol, XLogP of 21.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-8,14-diaza-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 171736873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).