14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C85H52BNO2S — CID 169282118

About 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 169282118) has the molecular formula C85H52BNO2S and a molecular weight of 1162.23 g/mol. Its IUPAC name is 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 169282118
• Molecular Formula: C85H52BNO2S
• Molecular Weight: 1162.23 g/mol
• Exact Mass: 1161.38
• IUPAC Name: 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)c(-c5ccccc5)cc4N(c4c(-c5cccc6c5oc5ccccc56)cccc4-c4cccc5c4oc4ccccc45)c4cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc(c42)S3)cc1
• InChI: InChI=1S/C85H52BNO2S/c1-5-24-53(25-6-1)56-46-47-79-74(48-56)86-73-51-69(54-26-7-2-8-27-54)70(55-28-9-3-10-29-55)52-75(73)87(76-49-58(50-80(90-79)81(76)86)85(57-30-11-4-12-31-57)71-42-17-13-32-59(71)60-33-14-18-43-72(60)85)82-63(67-40-22-38-65-61-34-15-19-44-77(61)88-83(65)67)36-21-37-64(82)68-41-23-39-66-62-35-16-20-45-78(62)89-84(66)68/h1-52H
• InChIKey: GIDKSWZUJBVOPJ-UHFFFAOYSA-N
• XLogP: 20.95
• TPSA: 29.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.23
LogP ≤ 5	20.95
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 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 169282118) is 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)c(-c5ccccc5)cc4N(c4c(-c5cccc6c5oc5ccccc56)cccc4-c4cccc5c4oc4ccccc45)c4cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)cc(c42)S3)cc1.

What is the InChIKey of 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is GIDKSWZUJBVOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H52BNO2S/c1-5-24-53(25-6-1)56-46-47-79-74(48-56)86-73-51-69(54-26-7-2-8-27-54)70(55-28-9-3-10-29-55)52-75(73)87(76-49-58(50-80(90-79)81(76)86)85(57-30-11-4-12-31-57)71-42-17-13-32-59(71)60-33-14-18-43-72(60)85)82-63(67-40-22-38-65-61-34-15-19-44-77(61)88-83(65)67)36-21-37-64(82)68-41-23-39-66-62-35-16-20-45-78(62)89-84(66)68/h1-52H.

What are the key properties of 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1162.23 g/mol, XLogP of 20.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-di(dibenzofuran-4-yl)phenyl]-4,17,18-triphenyl-11-(9-phenylfluoren-9-yl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 169282118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).