1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium

C29H29IrN2O- — CID 58400845

IUPAC1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium
SMILESCC(C)Cc1cc(CC(C)C)c2oc3ccccc3c2c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C29H29N2O.Ir/c1-19(2)16-22-18-23(17-20(3)4)28-26(24-12-8-9-13-25(24)32-28)27(22)31-15-14-30-29(31)21-10-6-5-7-11-21;/h5-10,12-15,18-20H,16-17H2,1-4H3;/q-1;
InChIKeyMFXLCMLPCQSTIT-UHFFFAOYSA-N
MW613.78 g/mol
LogP7.63
Rot. Bonds6

About 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium

1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium (PubChem CID 58400845) has the molecular formula C29H29IrN2O- and a molecular weight of 613.78 g/mol. Its IUPAC name is 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium
PubChem CID58400845
Molecular FormulaC29H29IrN2O-
Molecular Weight613.78 g/mol
Exact Mass614.19
IUPAC Name1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium
SMILESCC(C)Cc1cc(CC(C)C)c2oc3ccccc3c2c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C29H29N2O.Ir/c1-19(2)16-22-18-23(17-20(3)4)28-26(24-12-8-9-13-25(24)32-28)27(22)31-15-14-30-29(31)21-10-6-5-7-11-21;/h5-10,12-15,18-20H,16-17H2,1-4H3;/q-1;
InChIKeyMFXLCMLPCQSTIT-UHFFFAOYSA-N
XLogP7.63
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[4-(1-Benzofuran-2-yl)phenyl]-3-butylimidazol-3-ium iodide
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CID 70695998
1-(1-Dibenzofuran-2-ylethyl)-2-methylimidazole
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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium?
The IUPAC name of 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium (CID 58400845) is 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium.
What is the SMILES notation for 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium?
The canonical SMILES for 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium is CC(C)Cc1cc(CC(C)C)c2oc3ccccc3c2c1-n1ccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium?
The InChIKey is MFXLCMLPCQSTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O.Ir/c1-19(2)16-22-18-23(17-20(3)4)28-26(24-12-8-9-13-25(24)32-28)27(22)31-15-14-30-29(31)21-10-6-5-7-11-21;/h5-10,12-15,18-20H,16-17H2,1-4H3;/q-1;.
What are the key properties of 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium?
1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium has a molecular weight of 613.78 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium is sourced from PubChem (CID 58400845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).