10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)

C31H27IrN6-5 — CID 140876493

IUPAC10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir].[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C11H7N2.2C10H10N2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-3,5-8H;2*2-5,7-9H,1H3;/q-1;2*-2;
InChIKeyNKZBFDQDVPOCKG-UHFFFAOYSA-N
MW675.82 g/mol
LogP5.94
Rot. Bonds2

About 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)

10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide) (PubChem CID 140876493) has the molecular formula C31H27IrN6-5 and a molecular weight of 675.82 g/mol. Its IUPAC name is 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide).

Molecular Properties

Compound Name10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)
PubChem CID140876493
Molecular FormulaC31H27IrN6-5
Molecular Weight675.82 g/mol
Exact Mass676.20
IUPAC Name10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir].[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C11H7N2.2C10H10N2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-3,5-8H;2*2-5,7-9H,1H3;/q-1;2*-2;
InChIKeyNKZBFDQDVPOCKG-UHFFFAOYSA-N
XLogP5.94
TPSA30.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide) with MolForge

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Related Compounds

Bis(2-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);platinum(2+)
CID 59661470
iridium;4-(1-methylimidazol-2-yl)-3H-pyridin-3-ide;1-methyl-2-phenylimidazole
CID 57596137
N,N-dimethyl-4-(1-methylimidazol-2-yl)benzene-5-id-1-amine;iridium
CID 57596180
Iridium;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-phenylimidazole
CID 58163056
1-Methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-phenylimidazole;platinum(2+)
CID 58163118
2-(2,4-Dimethylbenzene-6-id-1-yl)-1-methylimidazole;2-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazol-1-ium-3-ide;platinum
CID 58401313
1-Methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazol-1-ium-3-ide;platinum
CID 58401371
iridium(3+);tris(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide)
CID 58401433
tris(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)
CID 58401512
Iridium(3+);tris(1-methyl-2-phenylimidazole)
CID 58401538
Tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401543
1,4-dimethyl-2-phenyl-2H-imidazol-1-ium;1-methyl-2-phenylimidazole;platinum(2+)
CID 58401579

Frequently Asked Questions

What is the IUPAC name of 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)?
The IUPAC name of 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide) (CID 140876493) is 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide).
What is the SMILES notation for 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)?
The canonical SMILES for 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide) is CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir].[c-]1cccc2ccn3ccnc3c12.
What is the InChIKey of 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)?
The InChIKey is NKZBFDQDVPOCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N2.2C10H10N2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-3,5-8H;2*2-5,7-9H,1H3;/q-1;2*-2;.
What are the key properties of 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide)?
10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide) has a molecular weight of 675.82 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;bis(1-methyl-3-phenyl-2H-imidazol-2-ide) is sourced from PubChem (CID 140876493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).