6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

C57H39IrN5O-2 — CID 59359270

IUPAC6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C39H22N3O.C18H17N2.Ir/c1-4-10-34-27(7-1)28-8-2-5-11-35(28)41(34)26-15-18-39-33(23-26)32-22-25(14-17-38(32)43-39)24-13-16-30-31(21-24)29-9-3-6-12-36(29)42-37(30)19-20-40-42;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-11,13-23H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyIDIFXKDKBIEIMT-UHFFFAOYSA-N
MW1002.19 g/mol
LogP14.37
Rot. Bonds4

About 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 59359270) has the molecular formula C57H39IrN5O-2 and a molecular weight of 1002.19 g/mol. Its IUPAC name is 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

Compound Name6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
PubChem CID59359270
Molecular FormulaC57H39IrN5O-2
Molecular Weight1002.19 g/mol
Exact Mass1002.28
IUPAC Name6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C39H22N3O.C18H17N2.Ir/c1-4-10-34-27(7-1)28-8-2-5-11-35(28)41(34)26-15-18-39-33(23-26)32-22-25(14-17-38(32)43-39)24-13-16-30-31(21-24)29-9-3-6-12-36(29)42-37(30)19-20-40-42;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-11,13-23H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyIDIFXKDKBIEIMT-UHFFFAOYSA-N
XLogP14.37
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.19
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The IUPAC name of 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (CID 59359270) is 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.
What is the SMILES notation for 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The canonical SMILES for 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1cccc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.
What is the InChIKey of 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The InChIKey is IDIFXKDKBIEIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N3O.C18H17N2.Ir/c1-4-10-34-27(7-1)28-8-2-5-11-35(28)41(34)26-15-18-39-33(23-26)32-22-25(14-17-38(32)43-39)24-13-16-30-31(21-24)29-9-3-6-12-36(29)42-37(30)19-20-40-42;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-11,13-23H;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 1002.19 g/mol, XLogP of 14.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 59359270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).