5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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 172518578

About 5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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 172518578) has the molecular formula C81H54BN3O2 and a molecular weight of 1120.20 g/mol. Its IUPAC name is 5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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: 172518578
• Molecular Formula: C81H54BN3O2
• Molecular Weight: 1120.20 g/mol
• Exact Mass: 1119.48
• IUPAC Name: 5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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)Oc3ccccc3C4(C)C)cc3c1B2c1ccc(-c2ccc(-n4c5ccccc5c5ccccc54)cc2)cc1O3
• InChI: InChI=1S/C81H54BN3O2/c1-81(2)65-30-13-18-35-75(65)86-76-47-55(38-43-66(76)81)56-46-74-79-78(49-56)87-77-48-54(51-36-40-57(41-37-51)83-69-31-14-9-24-61(69)62-25-10-15-32-70(62)83)39-44-68(77)82(79)67-45-42-58(84-71-33-16-11-26-63(71)64-27-12-17-34-72(64)84)50-73(67)85(74)80-59(52-20-5-3-6-21-52)28-19-29-60(80)53-22-7-4-8-23-53/h3-50H,1-2H3/i11D,12D,16D,17D,26D,27D,33D,34D
• InChIKey: YYIWIZNGUTYZAS-BKFKDYBSSA-N
• XLogP: 19.39
• TPSA: 31.56 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	19.39
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-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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 172518578) is 5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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)Oc3ccccc3C4(C)C)cc3c1B2c1ccc(-c2ccc(-n4c5ccccc5c5ccccc54)cc2)cc1O3.

What is the InChIKey of 5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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 YYIWIZNGUTYZAS-BKFKDYBSSA-N. The full InChI is InChI=1S/C81H54BN3O2/c1-81(2)65-30-13-18-35-75(65)86-76-47-55(38-43-66(76)81)56-46-74-79-78(49-56)87-77-48-54(51-36-40-57(41-37-51)83-69-31-14-9-24-61(69)62-25-10-15-32-70(62)83)39-44-68(77)82(79)67-45-42-58(84-71-33-16-11-26-63(71)64-27-12-17-34-72(64)84)50-73(67)85(74)80-59(52-20-5-3-6-21-52)28-19-29-60(80)53-22-7-4-8-23-53/h3-50H,1-2H3/i11D,12D,16D,17D,26D,27D,33D,34D.

What are the key properties of 5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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 19.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-carbazol-9-ylphenyl)-11-(9,9-dimethylxanthen-3-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 172518578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).