9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)

C105H69IrN8O2 — CID 59358347

About 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)

9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide) (PubChem CID 59358347) has the molecular formula C105H69IrN8O2 and a molecular weight of 1666.98 g/mol. Its IUPAC name is 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide).

Molecular Properties

• Compound Name: 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)
• PubChem CID: 59358347
• Molecular Formula: C105H69IrN8O2
• Molecular Weight: 1666.98 g/mol
• Exact Mass: 1666.52
• IUPAC Name: 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)
• SMILES: CCC(CC(C)c1cc(-c2ccc3c(c2)oc2ccc(-n4c5ccccc5c5ccccc54)cc23)cc(-c2ccc3c(c2)oc2ccc(-n4c5ccccc5c5ccccc54)cc23)c1)c1c[c-]c2c(c1)c1ccccc1c1ccnn21.[Ir+3].[c-]1cccc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3ccnn3c12
• InChI: InChI=1S/C75H51N4O2.2C15H9N2.Ir/c1-3-46(47-26-31-70-63(40-47)55-14-4-5-15-56(55)71-34-35-76-79(70)71)36-45(2)50-37-51(48-24-29-61-64-43-53(27-32-72(64)80-74(61)41-48)77-66-20-10-6-16-57(66)58-17-7-11-21-67(58)77)39-52(38-50)49-25-30-62-65-44-54(28-33-73(65)81-75(62)42-49)78-68-22-12-8-18-59(68)60-19-9-13-23-69(60)78;2*1-2-6-13-11(5-1)12-7-3-4-8-14(12)17-15(13)9-10-16-17;/h4-30,32-35,37-46H,3,36H2,1-2H3;2*1-7,9-10H;/q3*-1;+3
• InChIKey: LZFALQCGCARPOA-UHFFFAOYSA-N
• XLogP: 27.33
• TPSA: 88.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1666.98
LogP ≤ 5	27.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)?

The IUPAC name of 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide) (CID 59358347) is 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide).

What is the SMILES notation for 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)?

The canonical SMILES for 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide) is CCC(CC(C)c1cc(-c2ccc3c(c2)oc2ccc(-n4c5ccccc5c5ccccc54)cc23)cc(-c2ccc3c(c2)oc2ccc(-n4c5ccccc5c5ccccc54)cc23)c1)c1c[c-]c2c(c1)c1ccccc1c1ccnn21.[Ir+3].[c-]1cccc2c3ccccc3c3ccnn3c12.[c-]1cccc2c3ccccc3c3ccnn3c12.

What is the InChIKey of 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)?

The InChIKey is LZFALQCGCARPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H51N4O2.2C15H9N2.Ir/c1-3-46(47-26-31-70-63(40-47)55-14-4-5-15-56(55)71-34-35-76-79(70)71)36-45(2)50-37-51(48-24-29-61-64-43-53(27-32-72(64)80-74(61)41-48)77-66-20-10-6-16-57(66)58-17-7-11-21-67(58)77)39-52(38-50)49-25-30-62-65-44-54(28-33-73(65)81-75(62)42-49)78-68-22-12-8-18-59(68)60-19-9-13-23-69(60)78;2*1-2-6-13-11(5-1)12-7-3-4-8-14(12)17-15(13)9-10-16-17;/h4-30,32-35,37-46H,3,36H2,1-2H3;2*1-7,9-10H;/q3*-1;+3.

What are the key properties of 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)?

9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide) has a molecular weight of 1666.98 g/mol, XLogP of 27.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide) is sourced from PubChem (CID 59358347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).