iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)

C32H30IrN2O2-2 — CID 58184636

IUPACiridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)
SMILESCC(O)CC(O)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C10H14O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*1-6,8-9H;2-6,8,10-12H,7H2,1H3;/q2*-1;;
InChIKeyQKFIRYNMYGPVGT-UHFFFAOYSA-N
MW666.82 g/mol
LogP6.59
Rot. Bonds5

About iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)

iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine) (PubChem CID 58184636) has the molecular formula C32H30IrN2O2-2 and a molecular weight of 666.82 g/mol. Its IUPAC name is iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine).

Molecular Properties

Compound Nameiridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)
PubChem CID58184636
Molecular FormulaC32H30IrN2O2-2
Molecular Weight666.82 g/mol
Exact Mass667.19
IUPAC Nameiridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)
SMILESCC(O)CC(O)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C10H14O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*1-6,8-9H;2-6,8,10-12H,7H2,1H3;/q2*-1;;
InChIKeyQKFIRYNMYGPVGT-UHFFFAOYSA-N
XLogP6.59
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(1-Methylpyrrolidin-2-yl)-2-pyridinyl]-1-phenylethanol
CID 44399089
2-[2-Methyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-1-phenylethanol
CID 53600609
[3-(4-Fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizin-1-yl]methanol
CID 9966948
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium
CID 60133638
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);[2-[4-(hydroxymethyl)-2-pyridinyl]-4-pyridinyl]methanol;iridium
CID 171721160
(7) Ti(OPy)2(DPE)2
CID 139128837
copper;(2S,4R)-4-hydroxy-2,4-dipyridin-2-ylpentan-2-olate;(2R,4S)-4-hydroxy-2,4-dipyridin-2-ylpentan-2-olate
CID 139177906
(2S,4R)-4-hydroxy-2,4-dipyridin-2-ylpentan-2-olate;(2R,4S)-4-hydroxy-2,4-dipyridin-2-ylpentan-2-olate;nickel(2+)
CID 139177907
Bis(palladium);bis(phenylmethanediol);bis(2-phenylpyridine)
CID 176421203
1-(4-fluorophenyl)-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 47019377
1-(2-fluorophenyl)-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 53528648
(1R)-1-(2-fluorophenyl)-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanol
CID 95298506

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)?
The IUPAC name of iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine) (CID 58184636) is iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine).
What is the SMILES notation for iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)?
The canonical SMILES for iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine) is CC(O)CC(O)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)?
The InChIKey is QKFIRYNMYGPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N.C10H14O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*1-6,8-9H;2-6,8,10-12H,7H2,1H3;/q2*-1;;.
What are the key properties of iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)?
iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine) has a molecular weight of 666.82 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine) is sourced from PubChem (CID 58184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).