4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)

C36H32IrN4-2 — CID 172511088

IUPAC4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
SMILESCCc1ccnc(-c2cc(CC)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H16N2.2C11H8N.Ir/c1-3-11-5-7-15-13(9-11)14-10-12(4-2)6-8-16-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10H,3-4H2,1-2H3;2*1-6,8-9H;/q;2*-1;
InChIKeyQCUXUWUZVHUSJJ-UHFFFAOYSA-N
MW712.90 g/mol
LogP8.36
Rot. Bonds5

About 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)

4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) (PubChem CID 172511088) has the molecular formula C36H32IrN4-2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
PubChem CID172511088
Molecular FormulaC36H32IrN4-2
Molecular Weight712.90 g/mol
Exact Mass713.23
IUPAC Name4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
SMILESCCc1ccnc(-c2cc(CC)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H16N2.2C11H8N.Ir/c1-3-11-5-7-15-13(9-11)14-10-12(4-2)6-8-16-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10H,3-4H2,1-2H3;2*1-6,8-9H;/q;2*-1;
InChIKeyQCUXUWUZVHUSJJ-UHFFFAOYSA-N
XLogP8.36
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 23386734
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CID 168726074
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
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CID 10963599

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)?
The IUPAC name of 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) (CID 172511088) is 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) is CCc1ccnc(-c2cc(CC)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)?
The InChIKey is QCUXUWUZVHUSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2.2C11H8N.Ir/c1-3-11-5-7-15-13(9-11)14-10-12(4-2)6-8-16-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10H,3-4H2,1-2H3;2*1-6,8-9H;/q;2*-1;.
What are the key properties of 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)?
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) has a molecular weight of 712.90 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 172511088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).