iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)

C28H30IrN2O2-2 — CID 23394879

IUPACiridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)
SMILESCC(O)C(C)C(C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C6H14O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(5(2)7)6(3)8;/h2*1-6,8-9H;4-8H,1-3H3;/q2*-1;;
InChIKeyMDHDSVKPCJFHKB-UHFFFAOYSA-N
MW618.78 g/mol
LogP5.48
Rot. Bonds4

About iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)

iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine) (PubChem CID 23394879) has the molecular formula C28H30IrN2O2-2 and a molecular weight of 618.78 g/mol. Its IUPAC name is iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine).

Molecular Properties

Compound Nameiridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)
PubChem CID23394879
Molecular FormulaC28H30IrN2O2-2
Molecular Weight618.78 g/mol
Exact Mass619.19
IUPAC Nameiridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)
SMILESCC(O)C(C)C(C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C6H14O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(5(2)7)6(3)8;/h2*1-6,8-9H;4-8H,1-3H3;/q2*-1;;
InChIKeyMDHDSVKPCJFHKB-UHFFFAOYSA-N
XLogP5.48
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol
CID 59685548
Iridium;pentane-2,4-diol;2-(2-phenylethenyl)-5-(trifluoromethyl)pyridine
CID 60039908
5-Hydroxy-5-(5-hydroxy-5-methoxy-5-oxidopyrido[1,2-b][1,2]benzotellurazol-6-ium-5-yl)oxy-5-methoxy-5-oxidopyrido[1,2-b][1,2]benzotellurazol-6-ium
CID 168342968
iridium;(Z)-pent-2-ene-2,4-diol;2-phenylpyridine
CID 20735957
Iridium;pentane-2,4-diol;1-phenylisoquinoline
CID 20746376
Iridium;pentane-2,4-diol;2-phenylpyridine
CID 20746436
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol
CID 20746437
Iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)
CID 20749483
2-(4-Methylbenzene-6-id-1-yl)pyridine;pentane-2,4-diol;platinum
CID 20767235
10H-benzo[h]quinolin-10-ide;pentane-2,4-diol;platinum
CID 20767237
Pentane-2,4-diol;2-phenylpyridine;platinum
CID 20767238
2-(3,4-Difluorobenzene-6-id-1-yl)pyridine;pentane-2,4-diol;platinum
CID 20767239

Frequently Asked Questions

What is the IUPAC name of iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)?
The IUPAC name of iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine) (CID 23394879) is iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine).
What is the SMILES notation for iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)?
The canonical SMILES for iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine) is CC(O)C(C)C(C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)?
The InChIKey is MDHDSVKPCJFHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N.C6H14O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(5(2)7)6(3)8;/h2*1-6,8-9H;4-8H,1-3H3;/q2*-1;;.
What are the key properties of iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine)?
iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine) has a molecular weight of 618.78 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-methylpentane-2,4-diol;bis(2-phenylpyridine) is sourced from PubChem (CID 23394879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).