2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine

C30H19IrN6 — CID 153281060

IUPAC2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine
SMILES[Ir+3].[c-]1c(-c2cnccn2)cccc1-c1ncccn1.[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1
InChIInChI=1S/C16H10N2.C14H9N4.Ir/c1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;1-3-11(13-10-15-7-8-16-13)9-12(4-1)14-17-5-2-6-18-14;/h1-7,9,11-12H;1-8,10H;/q-2;-1;+3
InChIKeyAWVQPUIZXHWWCL-UHFFFAOYSA-N
MW655.74 g/mol
LogP5.81
Rot. Bonds4

About 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine

2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine (PubChem CID 153281060) has the molecular formula C30H19IrN6 and a molecular weight of 655.74 g/mol. Its IUPAC name is 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine.

Molecular Properties

Compound Name2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine
PubChem CID153281060
Molecular FormulaC30H19IrN6
Molecular Weight655.74 g/mol
Exact Mass656.13
IUPAC Name2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine
SMILES[Ir+3].[c-]1c(-c2cnccn2)cccc1-c1ncccn1.[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1
InChIInChI=1S/C16H10N2.C14H9N4.Ir/c1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;1-3-11(13-10-15-7-8-16-13)9-12(4-1)14-17-5-2-6-18-14;/h1-7,9,11-12H;1-8,10H;/q-2;-1;+3
InChIKeyAWVQPUIZXHWWCL-UHFFFAOYSA-N
XLogP5.81
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.74
LogP ≤ 55.81
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

bis(5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide;iridium
CID 166503728
5-tert-butyl-1-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-7-methyl-9-[4-(trifluoromethyl)benzene-6-id-1-yl]-8H-purin-8-ide);iridium
CID 166503767
2,6-Di(phenyl)pyrazine;iridium(3+);2-(3-pyrimidin-2-ylbenzene-2-id-1-yl)pyrimidine
CID 57796472
2,6-Di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine
CID 58616241
Iridium(3+);tris(4-phenylpyrimidine)
CID 60036461
Iridium(3+);2-phenyl-6-[3-[2-(3-pyrimidin-2-ylbenzene-2-id-1-yl)pyrimidin-4-yl]benzene-2-id-1-yl]pyrazine
CID 145746708
Platinum(2+);2-[3-[(3-pyrazin-2-ylbenzene-2-id-1-yl)methyl]benzene-2-id-1-yl]pyrimidine
CID 158975042
Tris(iridium);tris(4-methyl-2-phenylpyrimidine)
CID 160996548
tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium
CID 166503715
5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;bis(2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium
CID 166503723
tris(2,9-dimethyl-7-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium
CID 166503747
bis(5-tert-butyl-3-(4-tert-butylbenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide);2-tert-butyl-9-(4-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide;iridium
CID 166503757

Frequently Asked Questions

What is the IUPAC name of 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine?
The IUPAC name of 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine (CID 153281060) is 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine.
What is the SMILES notation for 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine?
The canonical SMILES for 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine is [Ir+3].[c-]1c(-c2cnccn2)cccc1-c1ncccn1.[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1.
What is the InChIKey of 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine?
The InChIKey is AWVQPUIZXHWWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2.C14H9N4.Ir/c1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;1-3-11(13-10-15-7-8-16-13)9-12(4-1)14-17-5-2-6-18-14;/h1-7,9,11-12H;1-8,10H;/q-2;-1;+3.
What are the key properties of 2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine?
2,6-di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine has a molecular weight of 655.74 g/mol, XLogP of 5.81, 4 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-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine is sourced from PubChem (CID 153281060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).