5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine

C72H56Ir4N4O2-4 — CID 157179787

IUPAC5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine
SMILESCOc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.COc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.[2H]c1[c-]c(-c2ccc(-c3c(C)cccc3C)cn2)c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C19H16N.2C18H14NO.C17H12N.4Ir/c1-14-7-6-8-15(2)19(14)17-11-12-18(20-13-17)16-9-4-3-5-10-16;2*1-20-18-10-6-5-9-16(18)15-11-12-17(19-13-15)14-7-3-2-4-8-14;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;;;;/h3-9,11-13H,1-2H3;2*2-7,9-13H,1H3;1-9,11-13H;;;;/q4*-1;;;;/i3D,4D,5D,9D;;;;;;;
InChIKeyLTKXARJSCBYZHO-XZUOEFHZSA-N
MW1782.16 g/mol
LogP17.49
Rot. Bonds10

About 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine

5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine (PubChem CID 157179787) has the molecular formula C72H56Ir4N4O2-4 and a molecular weight of 1782.16 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine
PubChem CID157179787
Molecular FormulaC72H56Ir4N4O2-4
Molecular Weight1782.16 g/mol
Exact Mass1784.32
IUPAC Name5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine
SMILESCOc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.COc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.[2H]c1[c-]c(-c2ccc(-c3c(C)cccc3C)cn2)c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C19H16N.2C18H14NO.C17H12N.4Ir/c1-14-7-6-8-15(2)19(14)17-11-12-18(20-13-17)16-9-4-3-5-10-16;2*1-20-18-10-6-5-9-16(18)15-11-12-17(19-13-15)14-7-3-2-4-8-14;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;;;;/h3-9,11-13H,1-2H3;2*2-7,9-13H,1H3;1-9,11-13H;;;;/q4*-1;;;;/i3D,4D,5D,9D;;;;;;;
InChIKeyLTKXARJSCBYZHO-XZUOEFHZSA-N
XLogP17.49
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001782.16
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine?
The IUPAC name of 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine (CID 157179787) is 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine?
The canonical SMILES for 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine is COc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.COc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.[2H]c1[c-]c(-c2ccc(-c3c(C)cccc3C)cn2)c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine?
The InChIKey is LTKXARJSCBYZHO-XZUOEFHZSA-N. The full InChI is InChI=1S/C19H16N.2C18H14NO.C17H12N.4Ir/c1-14-7-6-8-15(2)19(14)17-11-12-18(20-13-17)16-9-4-3-5-10-16;2*1-20-18-10-6-5-9-16(18)15-11-12-17(19-13-15)14-7-3-2-4-8-14;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;;;;/h3-9,11-13H,1-2H3;2*2-7,9-13H,1H3;1-9,11-13H;;;;/q4*-1;;;;/i3D,4D,5D,9D;;;;;;;.
What are the key properties of 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine?
5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine has a molecular weight of 1782.16 g/mol, XLogP of 17.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-phenyl-2-phenylpyridine is sourced from PubChem (CID 157179787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).