iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine

C32H19IrN5-2 — CID 168823333

IUPACiridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cc(C#N)c(C#N)c2C#N)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C15H7N4.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-10-2-5-15(19-9-10)12-4-3-11(6-16)13(7-17)14(12)8-18;/h1-9,11-13H;2-3,5,9H,1H3;/q2*-1;
InChIKeyNUPFSXFDCITOKG-UHFFFAOYSA-N
MW665.76 g/mol
LogP6.69
Rot. Bonds3

About iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine

iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine (PubChem CID 168823333) has the molecular formula C32H19IrN5-2 and a molecular weight of 665.76 g/mol. Its IUPAC name is iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Nameiridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine
PubChem CID168823333
Molecular FormulaC32H19IrN5-2
Molecular Weight665.76 g/mol
Exact Mass666.13
IUPAC Nameiridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cc(C#N)c(C#N)c2C#N)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C15H7N4.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-10-2-5-15(19-9-10)12-4-3-11(6-16)13(7-17)14(12)8-18;/h1-9,11-13H;2-3,5,9H,1H3;/q2*-1;
InChIKeyNUPFSXFDCITOKG-UHFFFAOYSA-N
XLogP6.69
TPSA97.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823050
iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 165386049
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
2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
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
2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823000
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine
CID 168823026
2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine
CID 168821652

Frequently Asked Questions

What is the IUPAC name of iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine?
The IUPAC name of iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine (CID 168823333) is iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine.
What is the SMILES notation for iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine?
The canonical SMILES for iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine is Cc1ccc(-c2[c-]cc(C#N)c(C#N)c2C#N)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine?
The InChIKey is NUPFSXFDCITOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.C15H7N4.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-10-2-5-15(19-9-10)12-4-3-11(6-16)13(7-17)14(12)8-18;/h1-9,11-13H;2-3,5,9H,1H3;/q2*-1;.
What are the key properties of iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine?
iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine has a molecular weight of 665.76 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine is sourced from PubChem (CID 168823333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).