5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

C81H54BN3O2 — CID 172518572

About 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172518572) has the molecular formula C81H54BN3O2 and a molecular weight of 1120.20 g/mol. Its IUPAC name is 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 172518572
• Molecular Formula: C81H54BN3O2
• Molecular Weight: 1120.20 g/mol
• Exact Mass: 1119.48
• IUPAC Name: 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3N4c3ccccc3)cc3c1B2c1ccc(-c2ccc4oc5ccccc5c4c2)cc1O3
• InChI: InChI=1S/C81H54BN3O2/c1-81(2)65-32-15-18-35-71(65)83(57-25-10-5-11-26-57)72-43-38-54(46-66(72)81)56-47-74-79-78(49-56)87-77-48-55(53-39-44-76-64(45-53)63-29-14-19-36-75(63)86-76)37-41-68(77)82(79)67-42-40-58(84-69-33-16-12-27-61(69)62-28-13-17-34-70(62)84)50-73(67)85(74)80-59(51-21-6-3-7-22-51)30-20-31-60(80)52-23-8-4-9-24-52/h3-50H,1-2H3/i12D,13D,16D,17D,27D,28D,33D,34D
• InChIKey: WBVCLJFAMXDSIM-NUIAKQQRSA-N
• XLogP: 19.87
• TPSA: 33.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.20
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172518572) is 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3N4c3ccccc3)cc3c1B2c1ccc(-c2ccc4oc5ccccc5c4c2)cc1O3.

What is the InChIKey of 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 WBVCLJFAMXDSIM-NUIAKQQRSA-N. The full InChI is InChI=1S/C81H54BN3O2/c1-81(2)65-32-15-18-35-71(65)83(57-25-10-5-11-26-57)72-43-38-54(46-66(72)81)56-47-74-79-78(49-56)87-77-48-55(53-39-44-76-64(45-53)63-29-14-19-36-75(63)86-76)37-41-68(77)82(79)67-42-40-58(84-69-33-16-12-27-61(69)62-28-13-17-34-70(62)84)50-73(67)85(74)80-59(51-21-6-3-7-22-51)30-20-31-60(80)52-23-8-4-9-24-52/h3-50H,1-2H3/i12D,13D,16D,17D,27D,28D,33D,34D.

What are the key properties of 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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?

5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1120.20 g/mol, XLogP of 19.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzofuran-2-yl-11-(9,9-dimethyl-10-phenylacridin-2-yl)-14-(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172518572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).