9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium

C52H36IrN5O2- — CID 58059152

IUPAC9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium
SMILESCc1nn(-c2[c-]cccc2)c(C)c1-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-c4nc(C)n(-c5ccc6oc7ccccc7c6c5)c4C)cc3c2c1.[Ir]
InChIInChI=1S/C52H36N5O2.Ir/c1-30-50(31(2)57(54-30)36-14-6-5-7-15-36)34-22-24-49-41(26-34)43-27-35(28-46(52(43)59-49)56-44-19-11-8-16-38(44)39-17-9-12-20-45(39)56)51-32(3)55(33(4)53-51)37-23-25-48-42(29-37)40-18-10-13-21-47(40)58-48;/h5-14,16-29H,1-4H3;/q-1;
InChIKeyIROIMCIJAMSTPC-UHFFFAOYSA-N
MW955.11 g/mol
LogP13.32
Rot. Bonds5

About 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium

9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium (PubChem CID 58059152) has the molecular formula C52H36IrN5O2- and a molecular weight of 955.11 g/mol. Its IUPAC name is 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium.

Molecular Properties

Compound Name9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium
PubChem CID58059152
Molecular FormulaC52H36IrN5O2-
Molecular Weight955.11 g/mol
Exact Mass955.25
IUPAC Name9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium
SMILESCc1nn(-c2[c-]cccc2)c(C)c1-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-c4nc(C)n(-c5ccc6oc7ccccc7c6c5)c4C)cc3c2c1.[Ir]
InChIInChI=1S/C52H36N5O2.Ir/c1-30-50(31(2)57(54-30)36-14-6-5-7-15-36)34-22-24-49-41(26-34)43-27-35(28-46(52(43)59-49)56-44-19-11-8-16-38(44)39-17-9-12-20-45(39)56)51-32(3)55(33(4)53-51)37-23-25-48-42(29-37)40-18-10-13-21-47(40)58-48;/h5-14,16-29H,1-4H3;/q-1;
InChIKeyIROIMCIJAMSTPC-UHFFFAOYSA-N
XLogP13.32
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.11
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium?
The IUPAC name of 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium (CID 58059152) is 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium.
What is the SMILES notation for 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium?
The canonical SMILES for 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium is Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-c4nc(C)n(-c5ccc6oc7ccccc7c6c5)c4C)cc3c2c1.[Ir].
What is the InChIKey of 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium?
The InChIKey is IROIMCIJAMSTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N5O2.Ir/c1-30-50(31(2)57(54-30)36-14-6-5-7-15-36)34-22-24-49-41(26-34)43-27-35(28-46(52(43)59-49)56-44-19-11-8-16-38(44)39-17-9-12-20-45(39)56)51-32(3)55(33(4)53-51)37-23-25-48-42(29-37)40-18-10-13-21-47(40)58-48;/h5-14,16-29H,1-4H3;/q-1;.
What are the key properties of 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium?
9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium has a molecular weight of 955.11 g/mol, XLogP of 13.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium is sourced from PubChem (CID 58059152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).