iridium(3+);tris(1-methyl-2-phenylimidazole)

C30H27IrN6 — CID 58401538

IUPACiridium(3+);tris(1-methyl-2-phenylimidazole)
SMILESCn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/3C10H9N2.Ir/c3*1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h3*2-5,7-8H,1H3;/q3*-1;+3
InChIKeyUBYHIFAZLHBNRO-UHFFFAOYSA-N
MW663.81 g/mol
LogP5.66
Rot. Bonds3

About iridium(3+);tris(1-methyl-2-phenylimidazole)

iridium(3+);tris(1-methyl-2-phenylimidazole) (PubChem CID 58401538) has the molecular formula C30H27IrN6 and a molecular weight of 663.81 g/mol. Its IUPAC name is iridium(3+);tris(1-methyl-2-phenylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(1-methyl-2-phenylimidazole)
PubChem CID58401538
Molecular FormulaC30H27IrN6
Molecular Weight663.81 g/mol
Exact Mass664.19
IUPAC Nameiridium(3+);tris(1-methyl-2-phenylimidazole)
SMILESCn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/3C10H9N2.Ir/c3*1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h3*2-5,7-8H,1H3;/q3*-1;+3
InChIKeyUBYHIFAZLHBNRO-UHFFFAOYSA-N
XLogP5.66
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.81
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 iridium(3+);tris(1-methyl-2-phenylimidazole)?
The IUPAC name of iridium(3+);tris(1-methyl-2-phenylimidazole) (CID 58401538) is iridium(3+);tris(1-methyl-2-phenylimidazole).
What is the SMILES notation for iridium(3+);tris(1-methyl-2-phenylimidazole)?
The canonical SMILES for iridium(3+);tris(1-methyl-2-phenylimidazole) is Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-methyl-2-phenylimidazole)?
The InChIKey is UBYHIFAZLHBNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H9N2.Ir/c3*1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h3*2-5,7-8H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-methyl-2-phenylimidazole)?
iridium(3+);tris(1-methyl-2-phenylimidazole) has a molecular weight of 663.81 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-methyl-2-phenylimidazole) is sourced from PubChem (CID 58401538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).