tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine

C91H74Ir3N6-6 — CID 158490047

IUPACtris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
SMILESCc1cc[c-]c(-c2ccc(-c3ccccc3)cn2)c1.Cc1cc[c-]c(-c2ccc(-c3ccccc3)cn2)c1.Cc1ccc(-c2[c-]ccc(C)c2)nc1.Cc1ccc(-c2[c-]ccc(C)c2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/2C18H14N.C17H12N.2C13H12N.C12H10N.3Ir/c2*1-14-6-5-9-16(12-14)18-11-10-17(13-19-18)15-7-3-2-4-8-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;2*1-10-4-3-5-12(8-10)13-7-6-11(2)9-14-13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;;/h2*2-8,10-13H,1H3;1-9,11-13H;2*3-4,6-9H,1-2H3;2-5,7-9H,1H3;;;/q6*-1;;;
InChIKeyXINSYASEBSXEKS-UHFFFAOYSA-N
MW1828.29 g/mol
LogP22.45
Rot. Bonds9

About tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine

tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine (PubChem CID 158490047) has the molecular formula C91H74Ir3N6-6 and a molecular weight of 1828.29 g/mol. Its IUPAC name is tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Nametris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
PubChem CID158490047
Molecular FormulaC91H74Ir3N6-6
Molecular Weight1828.29 g/mol
Exact Mass1829.49
IUPAC Nametris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
SMILESCc1cc[c-]c(-c2ccc(-c3ccccc3)cn2)c1.Cc1cc[c-]c(-c2ccc(-c3ccccc3)cn2)c1.Cc1ccc(-c2[c-]ccc(C)c2)nc1.Cc1ccc(-c2[c-]ccc(C)c2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/2C18H14N.C17H12N.2C13H12N.C12H10N.3Ir/c2*1-14-6-5-9-16(12-14)18-11-10-17(13-19-18)15-7-3-2-4-8-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;2*1-10-4-3-5-12(8-10)13-7-6-11(2)9-14-13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;;/h2*2-8,10-13H,1H3;1-9,11-13H;2*3-4,6-9H,1-2H3;2-5,7-9H,1H3;;;/q6*-1;;;
InChIKeyXINSYASEBSXEKS-UHFFFAOYSA-N
XLogP22.45
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001828.29
LogP ≤ 522.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine with MolForge

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Related Compounds

iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602165
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-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
iridium;5-methyl-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine
CID 59294837
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine
CID 168823333
2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823000
2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823050
5-(4-fluoro-2-methylphenyl)-2-phenylpyridine;tris(iridium);4-(4-methylphenyl)-2-phenylpyridine;tris(5-methyl-2-phenylpyridine);4-phenyl-2-phenylpyridine
CID 158360388
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604

Frequently Asked Questions

What is the IUPAC name of tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine?
The IUPAC name of tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine (CID 158490047) is tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine.
What is the SMILES notation for tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine?
The canonical SMILES for tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine is Cc1cc[c-]c(-c2ccc(-c3ccccc3)cn2)c1.Cc1cc[c-]c(-c2ccc(-c3ccccc3)cn2)c1.Cc1ccc(-c2[c-]ccc(C)c2)nc1.Cc1ccc(-c2[c-]ccc(C)c2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine?
The InChIKey is XINSYASEBSXEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N.C17H12N.2C13H12N.C12H10N.3Ir/c2*1-14-6-5-9-16(12-14)18-11-10-17(13-19-18)15-7-3-2-4-8-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;2*1-10-4-3-5-12(8-10)13-7-6-11(2)9-14-13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;;/h2*2-8,10-13H,1H3;1-9,11-13H;2*3-4,6-9H,1-2H3;2-5,7-9H,1H3;;;/q6*-1;;;.
What are the key properties of tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine?
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine has a molecular weight of 1828.29 g/mol, XLogP of 22.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine is sourced from PubChem (CID 158490047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).