iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine

C38H28IrN2-2 — CID 172506536

IUPACiridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCc1ccnc(-c2[c-]ccc(-c3cc4ccccc4c4ccccc34)c2)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C26H18N.C12H10N.Ir/c1-18-13-14-27-26(15-18)21-9-6-8-19(16-21)25-17-20-7-2-3-10-22(20)23-11-4-5-12-24(23)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-17H,1H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyAGBIBXCYEURICJ-ICMJTWPQSA-N
MW707.89 g/mol
LogP9.69
Rot. Bonds4

About iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine

iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 172506536) has the molecular formula C38H28IrN2-2 and a molecular weight of 707.89 g/mol. Its IUPAC name is iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Nameiridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID172506536
Molecular FormulaC38H28IrN2-2
Molecular Weight707.89 g/mol
Exact Mass708.21
IUPAC Nameiridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCc1ccnc(-c2[c-]ccc(-c3cc4ccccc4c4ccccc34)c2)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C26H18N.C12H10N.Ir/c1-18-13-14-27-26(15-18)21-9-6-8-19(16-21)25-17-20-7-2-3-10-22(20)23-11-4-5-12-24(23)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-17H,1H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyAGBIBXCYEURICJ-ICMJTWPQSA-N
XLogP9.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506804
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine
CID 160791944
4,5-dimethyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(iridium);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-(1,1,2,2,2-pentadeuterioethyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenyl-5-(trideuteriomethyl)pyridine)
CID 162098213
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline
CID 171751607

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine (CID 172506536) is iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine is Cc1ccnc(-c2[c-]ccc(-c3cc4ccccc4c4ccccc34)c2)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is AGBIBXCYEURICJ-ICMJTWPQSA-N. The full InChI is InChI=1S/C26H18N.C12H10N.Ir/c1-18-13-14-27-26(15-18)21-9-6-8-19(16-21)25-17-20-7-2-3-10-22(20)23-11-4-5-12-24(23)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-17H,1H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine?
iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 707.89 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 172506536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).