bis(5-ethyl-2-phenylpyridine);iridium;methanol

C28H32IrN2O2-2 — CID 165162090

IUPACbis(5-ethyl-2-phenylpyridine);iridium;methanol
SMILESCCc1ccc(-c2[c-]cccc2)nc1.CCc1ccc(-c2[c-]cccc2)nc1.CO.CO.[Ir]
InChIInChI=1S/2C13H12N.2CH4O.Ir/c2*1-2-11-8-9-13(14-10-11)12-6-4-3-5-7-12;2*1-2;/h2*3-6,8-10H,2H2,1H3;2*2H,1H3;/q2*-1;;;
InChIKeyJAHDVJYIOMTSKI-UHFFFAOYSA-N
MW620.79 g/mol
LogP5.44
Rot. Bonds4

About bis(5-ethyl-2-phenylpyridine);iridium;methanol

bis(5-ethyl-2-phenylpyridine);iridium;methanol (PubChem CID 165162090) has the molecular formula C28H32IrN2O2-2 and a molecular weight of 620.79 g/mol. Its IUPAC name is bis(5-ethyl-2-phenylpyridine);iridium;methanol.

Molecular Properties

Compound Namebis(5-ethyl-2-phenylpyridine);iridium;methanol
PubChem CID165162090
Molecular FormulaC28H32IrN2O2-2
Molecular Weight620.79 g/mol
Exact Mass621.21
IUPAC Namebis(5-ethyl-2-phenylpyridine);iridium;methanol
SMILESCCc1ccc(-c2[c-]cccc2)nc1.CCc1ccc(-c2[c-]cccc2)nc1.CO.CO.[Ir]
InChIInChI=1S/2C13H12N.2CH4O.Ir/c2*1-2-11-8-9-13(14-10-11)12-6-4-3-5-7-12;2*1-2;/h2*3-6,8-10H,2H2,1H3;2*2H,1H3;/q2*-1;;;
InChIKeyJAHDVJYIOMTSKI-UHFFFAOYSA-N
XLogP5.44
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 55.44
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

4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;2-phenylpyridine
CID 162709590
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
ethane;5-ethyl-2-pyridin-2-ylpyridine
CID 143067787
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)
CID 171404870
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
5-(4-cyclohexylphenyl)-2-phenylpyridine;5-ethyl-2-phenylpyridine;tetrakis(iridium);5-methyl-2-phenylpyridine;tris(5-phenyl-2-phenylpyridine);2-phenyl-5-propan-2-ylpyridine;2-phenylpyridine
CID 158582594

Frequently Asked Questions

What is the IUPAC name of bis(5-ethyl-2-phenylpyridine);iridium;methanol?
The IUPAC name of bis(5-ethyl-2-phenylpyridine);iridium;methanol (CID 165162090) is bis(5-ethyl-2-phenylpyridine);iridium;methanol.
What is the SMILES notation for bis(5-ethyl-2-phenylpyridine);iridium;methanol?
The canonical SMILES for bis(5-ethyl-2-phenylpyridine);iridium;methanol is CCc1ccc(-c2[c-]cccc2)nc1.CCc1ccc(-c2[c-]cccc2)nc1.CO.CO.[Ir].
What is the InChIKey of bis(5-ethyl-2-phenylpyridine);iridium;methanol?
The InChIKey is JAHDVJYIOMTSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N.2CH4O.Ir/c2*1-2-11-8-9-13(14-10-11)12-6-4-3-5-7-12;2*1-2;/h2*3-6,8-10H,2H2,1H3;2*2H,1H3;/q2*-1;;;.
What are the key properties of bis(5-ethyl-2-phenylpyridine);iridium;methanol?
bis(5-ethyl-2-phenylpyridine);iridium;methanol has a molecular weight of 620.79 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-ethyl-2-phenylpyridine);iridium;methanol is sourced from PubChem (CID 165162090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).