2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine

C30H21IrN6 — CID 58616241

IUPAC2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine
SMILES[Ir+3].[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1ncccn1.c1cncnc1
InChIInChI=1S/C16H10N2.C10H7N2.C4H4N2.Ir/c1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-5-4-6-3-1;/h1-7,9,11-12H;1-5,7-8H;1-4H;/q-2;-1;;+3
InChIKeyRMJMMCYDOYTFHD-UHFFFAOYSA-N
MW657.76 g/mol
LogP5.83
Rot. Bonds3

About 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine

2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine (PubChem CID 58616241) has the molecular formula C30H21IrN6 and a molecular weight of 657.76 g/mol. Its IUPAC name is 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine.

Molecular Properties

Compound Name2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine
PubChem CID58616241
Molecular FormulaC30H21IrN6
Molecular Weight657.76 g/mol
Exact Mass658.15
IUPAC Name2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine
SMILES[Ir+3].[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1ncccn1.c1cncnc1
InChIInChI=1S/C16H10N2.C10H7N2.C4H4N2.Ir/c1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-5-4-6-3-1;/h1-7,9,11-12H;1-5,7-8H;1-4H;/q-2;-1;;+3
InChIKeyRMJMMCYDOYTFHD-UHFFFAOYSA-N
XLogP5.83
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;phenylbenzene;pyrimidine;1,3,5-triazine;(yttrium)
CID 159116160
pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyrimidine;2-(3H-naphthalen-3-id-2-yl)pyrazine;2-phenylpyrazine;2-phenylpyrimidine;4-phenylpyrimidine
CID 160775036
2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)
CID 158772081
chloronickel;2,6-di(phenyl)pyridine
CID 153499161
iridium;tris(2-phenylpyridine)
CID 23386734
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
iridium;2-phenylpyridine;5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58421120
bromonickel;2-phenyl-6-pyridin-2-ylpyridine
CID 153499013
chlorozinc(1+);2-phenylpyridine
CID 59773311
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
carbanide;3,5-di(pyrazol-1-yl)-4H-pyridin-4-ide;iridium(3+);2-phenylpyridine
CID 58965563

Frequently Asked Questions

What is the IUPAC name of 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine?
The IUPAC name of 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine (CID 58616241) is 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine.
What is the SMILES notation for 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine?
The canonical SMILES for 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine is [Ir+3].[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1ncccn1.c1cncnc1.
What is the InChIKey of 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine?
The InChIKey is RMJMMCYDOYTFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2.C10H7N2.C4H4N2.Ir/c1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-5-4-6-3-1;/h1-7,9,11-12H;1-5,7-8H;1-4H;/q-2;-1;;+3.
What are the key properties of 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine?
2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine has a molecular weight of 657.76 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine is sourced from PubChem (CID 58616241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).