iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)

C31H29IrN6O — CID 58401633

IUPACiridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)
SMILESCOc1ccc[c-]c1-c1nccn1C.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C11H11N2O.2C10H9N2.Ir/c1-13-8-7-12-11(13)9-5-3-4-6-10(9)14-2;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h3-4,6-8H,1-2H3;2*2-5,7-8H,1H3;/q3*-1;+3
InChIKeyNBQKEJBIRZKEEJ-UHFFFAOYSA-N
MW693.83 g/mol
LogP5.67
Rot. Bonds4

About iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)

iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole) (PubChem CID 58401633) has the molecular formula C31H29IrN6O and a molecular weight of 693.83 g/mol. Its IUPAC name is iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole).

Molecular Properties

Compound Nameiridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)
PubChem CID58401633
Molecular FormulaC31H29IrN6O
Molecular Weight693.83 g/mol
Exact Mass694.20
IUPAC Nameiridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)
SMILESCOc1ccc[c-]c1-c1nccn1C.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C11H11N2O.2C10H9N2.Ir/c1-13-8-7-12-11(13)9-5-3-4-6-10(9)14-2;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h3-4,6-8H,1-2H3;2*2-5,7-8H,1H3;/q3*-1;+3
InChIKeyNBQKEJBIRZKEEJ-UHFFFAOYSA-N
XLogP5.67
TPSA62.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 55.67
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 iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)?
The IUPAC name of iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole) (CID 58401633) is iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole).
What is the SMILES notation for iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)?
The canonical SMILES for iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole) is COc1ccc[c-]c1-c1nccn1C.Cn1ccnc1-c1[c-]cccc1.Cn1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)?
The InChIKey is NBQKEJBIRZKEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O.2C10H9N2.Ir/c1-13-8-7-12-11(13)9-5-3-4-6-10(9)14-2;2*1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h3-4,6-8H,1-2H3;2*2-5,7-8H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole)?
iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole) has a molecular weight of 693.83 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole;bis(1-methyl-2-phenylimidazole) is sourced from PubChem (CID 58401633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).