tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)

C63H72IrN6+3 — CID 91885328

IUPACtris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.[Ir+3]
InChIInChI=1S/3C21H24N2.Ir/c3*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3*5-16H,1-4H3;/q;;;+3
InChIKeyJAYYIQMEVFKELL-UHFFFAOYSA-N
MW1105.53 g/mol
LogP17.36
Rot. Bonds12

About tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)

tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+) (PubChem CID 91885328) has the molecular formula C63H72IrN6+3 and a molecular weight of 1105.53 g/mol. Its IUPAC name is tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+).

Molecular Properties

Compound Nametris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
PubChem CID91885328
Molecular FormulaC63H72IrN6+3
Molecular Weight1105.53 g/mol
Exact Mass1105.54
IUPAC Nametris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.[Ir+3]
InChIInChI=1S/3C21H24N2.Ir/c3*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3*5-16H,1-4H3;/q;;;+3
InChIKeyJAYYIQMEVFKELL-UHFFFAOYSA-N
XLogP17.36
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.53
LogP ≤ 517.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)?
The IUPAC name of tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+) (CID 91885328) is tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+).
What is the SMILES notation for tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)?
The canonical SMILES for tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+) is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccccc1.[Ir+3].
What is the InChIKey of tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)?
The InChIKey is JAYYIQMEVFKELL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H24N2.Ir/c3*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3*5-16H,1-4H3;/q;;;+3.
What are the key properties of tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+)?
tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+) has a molecular weight of 1105.53 g/mol, XLogP of 17.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+) is sourced from PubChem (CID 91885328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).