iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine

C42H32IrN3 — CID 59800942

IUPACiridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine
SMILESC=CCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H16N.2C11H8N.Ir/c1-2-6-16-10-12-17(13-11-16)18-7-5-8-19(15-18)20-9-3-4-14-21-20;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7,9-15H,1,6H2;2*1-6,8-9H;/q3*-1;+3
InChIKeyQTJQNEVZNWKLDI-UHFFFAOYSA-N
MW770.96 g/mol
LogP10.04
Rot. Bonds6

About iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine

iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine (PubChem CID 59800942) has the molecular formula C42H32IrN3 and a molecular weight of 770.96 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine
PubChem CID59800942
Molecular FormulaC42H32IrN3
Molecular Weight770.96 g/mol
Exact Mass771.22
IUPAC Nameiridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine
SMILESC=CCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H16N.2C11H8N.Ir/c1-2-6-16-10-12-17(13-11-16)18-7-5-8-19(15-18)20-9-3-4-14-21-20;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7,9-15H,1,6H2;2*1-6,8-9H;/q3*-1;+3
InChIKeyQTJQNEVZNWKLDI-UHFFFAOYSA-N
XLogP10.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)
CID 59800879
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489
4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline;4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylphenyl)phenyl]aniline;iridium;2-phenylpyridine
CID 58225145
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
iridium;tris(2-phenylpyridine)
CID 23386734
2-[3-[4-(2,2-dimethylpropyl)phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;bis(2-[3-[4-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(2-phenylpyridine)
CID 160708455
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 164776191
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine (CID 59800942) is iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine is C=CCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine?
The InChIKey is QTJQNEVZNWKLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N.2C11H8N.Ir/c1-2-6-16-10-12-17(13-11-16)18-7-5-8-19(15-18)20-9-3-4-14-21-20;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7,9-15H,1,6H2;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine?
iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine has a molecular weight of 770.96 g/mol, XLogP of 10.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 59800942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).