4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine

C25H18IrN2O2-2 — CID 58004000

IUPAC4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine
SMILESO=c1c[c-]c2ccccc2o1.[Ir].[c-]1ccccc1-c1ccccn1.c1ccncc1
InChIInChI=1S/C11H8N.C9H5O2.C5H5N.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-6-5-3-1;/h1-6,8-9H;1-4,6H;1-5H;/q2*-1;;
InChIKeyOYUJWELAKABBAQ-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.22
Rot. Bonds1

About 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine

4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine (PubChem CID 58004000) has the molecular formula C25H18IrN2O2-2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine.

Molecular Properties

Compound Name4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine
PubChem CID58004000
Molecular FormulaC25H18IrN2O2-2
Molecular Weight570.65 g/mol
Exact Mass571.10
IUPAC Name4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine
SMILESO=c1c[c-]c2ccccc2o1.[Ir].[c-]1ccccc1-c1ccccn1.c1ccncc1
InChIInChI=1S/C11H8N.C9H5O2.C5H5N.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-6-5-3-1;/h1-6,8-9H;1-4,6H;1-5H;/q2*-1;;
InChIKeyOYUJWELAKABBAQ-UHFFFAOYSA-N
XLogP5.22
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59773311
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
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CID 162475890
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
3-chloro-6-phenylpyridazine;iridium;2-phenylpyridine
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CID 176588713
CID 176588713
chloroplatinum(1+);2-phenylpyridine;2-phenylpyridine
CID 54698144
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CID 10963599

Frequently Asked Questions

What is the IUPAC name of 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine?
The IUPAC name of 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine (CID 58004000) is 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine.
What is the SMILES notation for 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine?
The canonical SMILES for 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine is O=c1c[c-]c2ccccc2o1.[Ir].[c-]1ccccc1-c1ccccn1.c1ccncc1.
What is the InChIKey of 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine?
The InChIKey is OYUJWELAKABBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C9H5O2.C5H5N.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-6-5-3-1;/h1-6,8-9H;1-4,6H;1-5H;/q2*-1;;.
What are the key properties of 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine?
4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine has a molecular weight of 570.65 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-chromen-4-id-2-one;iridium;2-phenylpyridine;pyridine is sourced from PubChem (CID 58004000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).