iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)

C39H45IrN6 — CID 58401336

IUPACiridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
SMILESCc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.[Ir+3]
InChIInChI=1S/3C13H15N2.Ir/c3*1-10(2)15-8-13(14-9-15)12-7-5-4-6-11(12)3;/h3*4-6,8-10H,1-3H3;/q3*-1;+3
InChIKeySMWHESGYJVKQIH-UHFFFAOYSA-N
MW790.05 g/mol
LogP9.72
Rot. Bonds6

About iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)

iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole) (PubChem CID 58401336) has the molecular formula C39H45IrN6 and a molecular weight of 790.05 g/mol. Its IUPAC name is iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole).

Molecular Properties

Compound Nameiridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
PubChem CID58401336
Molecular FormulaC39H45IrN6
Molecular Weight790.05 g/mol
Exact Mass790.33
IUPAC Nameiridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)
SMILESCc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.[Ir+3]
InChIInChI=1S/3C13H15N2.Ir/c3*1-10(2)15-8-13(14-9-15)12-7-5-4-6-11(12)3;/h3*4-6,8-10H,1-3H3;/q3*-1;+3
InChIKeySMWHESGYJVKQIH-UHFFFAOYSA-N
XLogP9.72
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.05
LogP ≤ 59.72
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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Related Compounds

Iridium(3+);bis(4-(2-methylbenzene-6-id-1-yl)-1-(2,2,2-trifluoroethyl)imidazole);1-methyl-4-(2-methylbenzene-6-id-1-yl)imidazole
CID 58401384
iridium(3+);tris(3-methyl-5,9-dihydro-4H-benzo[e]benzimidazol-9-ide)
CID 58401347
Tris(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 58401349
Iridium(3+);tris(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole)
CID 58401468
Tris(1,5-dimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401543
Tris(1,5-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);iridium(3+)
CID 58401703
2-(2-methylbenzene-6-id-1-yl)-4-propan-2-yl-4H-imidazole;4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole;platinum(2+)
CID 58401774
Bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);platinum(2+)
CID 58401799
Bis(1,2-dimethyl-4-(2-methylbenzene-6-id-1-yl)imidazole);platinum(2+)
CID 58401867
tris(3-(1,5-dimethylimidazol-4-yl)-4H-pyridin-4-ide);iridium(3+)
CID 58401904
4-(2,4-Dimethylbenzene-6-id-1-yl)-1,5-dimethylimidazole;bis(4-(2,4-dimethylbenzene-6-id-1-yl)-1-methylimidazole);iridium(3+)
CID 59661363
Bis(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole);platinum(2+)
CID 59661369

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)?
The IUPAC name of iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole) (CID 58401336) is iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole).
What is the SMILES notation for iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)?
The canonical SMILES for iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole) is Cc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.Cc1ccc[c-]c1-c1cn(C(C)C)cn1.[Ir+3].
What is the InChIKey of iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)?
The InChIKey is SMWHESGYJVKQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H15N2.Ir/c3*1-10(2)15-8-13(14-9-15)12-7-5-4-6-11(12)3;/h3*4-6,8-10H,1-3H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole)?
iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole) has a molecular weight of 790.05 g/mol, XLogP of 9.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(4-(2-methylbenzene-6-id-1-yl)-1-propan-2-ylimidazole) is sourced from PubChem (CID 58401336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).