2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine

C25H20IrN2-2 — CID 59307411

IUPAC2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESC=Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C13H10N.C12H10N.Ir/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-8,10H,1H2;2-7,9H,1H3;/q2*-1;
InChIKeyGFHFKUUVTBJYQJ-UHFFFAOYSA-N
MW540.67 g/mol
LogP6.05
Rot. Bonds3

About 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine

2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 59307411) has the molecular formula C25H20IrN2-2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
PubChem CID59307411
Molecular FormulaC25H20IrN2-2
Molecular Weight540.67 g/mol
Exact Mass541.13
IUPAC Name2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESC=Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C13H10N.C12H10N.Ir/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-8,10H,1H2;2-7,9H,1H3;/q2*-1;
InChIKeyGFHFKUUVTBJYQJ-UHFFFAOYSA-N
XLogP6.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
CID 87688961
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CID 158242903
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
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iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
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CID 23531572
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CID 171732600
iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
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3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine
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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine (CID 59307411) is 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine is C=Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The InChIKey is GFHFKUUVTBJYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N.C12H10N.Ir/c1-2-11-6-8-12(9-7-11)13-5-3-4-10-14-13;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h2-8,10H,1H2;2-7,9H,1H3;/q2*-1;.
What are the key properties of 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 540.67 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 59307411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).