tris(iridium);tris(4-methyl-2-phenylpyrimidine)

C33H27Ir3N6-3 — CID 160996548

IUPACtris(iridium);tris(4-methyl-2-phenylpyrimidine)
SMILESCc1ccnc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C11H9N2.3Ir/c3*1-9-7-8-12-11(13-9)10-5-3-2-4-6-10;;;/h3*2-5,7-8H,1H3;;;/q3*-1;;;
InChIKeyJBCUMYAIWVJCGC-UHFFFAOYSA-N
MW1084.27 g/mol
LogP6.75
Rot. Bonds3

About tris(iridium);tris(4-methyl-2-phenylpyrimidine)

tris(iridium);tris(4-methyl-2-phenylpyrimidine) (PubChem CID 160996548) has the molecular formula C33H27Ir3N6-3 and a molecular weight of 1084.27 g/mol. Its IUPAC name is tris(iridium);tris(4-methyl-2-phenylpyrimidine).

Molecular Properties

Compound Nametris(iridium);tris(4-methyl-2-phenylpyrimidine)
PubChem CID160996548
Molecular FormulaC33H27Ir3N6-3
Molecular Weight1084.27 g/mol
Exact Mass1086.12
IUPAC Nametris(iridium);tris(4-methyl-2-phenylpyrimidine)
SMILESCc1ccnc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C11H9N2.3Ir/c3*1-9-7-8-12-11(13-9)10-5-3-2-4-6-10;;;/h3*2-5,7-8H,1H3;;;/q3*-1;;;
InChIKeyJBCUMYAIWVJCGC-UHFFFAOYSA-N
XLogP6.75
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.27
LogP ≤ 56.75
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

pentakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;5-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;5-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-4-(trifluoromethyl)pyrimidine
CID 158292521
Iridium(3+);bis(4-methyl-2-phenylpyrimidine);2-phenylpyridine
CID 57573501
2,6-Di(phenyl)pyrazine;iridium(3+);2-(3-pyrimidin-2-ylbenzene-2-id-1-yl)pyrimidine
CID 57796472
Ir(ppm)3
CID 58351453
2,6-Di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine
CID 58616241
Bis(iridium);bis(2-phenylpyridine);2-phenylpyrimidine
CID 59087650
Iridium(3+);tris(4-phenylpyrimidine)
CID 60036461
2,6-Di(phenyl)pyrazine;iridium(3+);2-(3-pyrazin-2-ylbenzene-2-id-1-yl)pyrimidine
CID 153281060
Ethane;iridium;tris(4-phenylpyrimidine)
CID 157918168
2-[3,4-di(ethyl)benzene-2,6-diid-1-yl]-3H-pyridin-3-ide;2-[3,4-di(ethyl)benzene-2,6-diid-1-yl]pyrimidine;5,6-di(ethyl)-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;5-ethyl-2-(3-ethylbenzene-2,6-diid-1-yl)-3H-pyridin-3-ide;5-ethyl-2-(3-ethylbenzene-2,6-diid-1-yl)pyrimidine;5-ethyl-2-(6-ethyl-3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;hexakis(iridium);platinum;tetrakis(platinum(2+))
CID 159726758
Ethane;1-methyl-3-phenylbenzene-2-ide;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3,5-triazine;(yttrium)
CID 160647545
2-[3,4-di(ethyl)benzene-2,6-diid-1-yl]pyrimidine;5,6-di(ethyl)-2-(3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;5-ethyl-2-(3-ethylbenzene-2,6-diid-1-yl)pyrimidine;5-ethyl-2-(6-ethyl-3H-pyridin-3-id-2-yl)-3H-pyridin-3-ide;tetrakis(iridium);methane;tetrakis(platinum(2+))
CID 160731484

Frequently Asked Questions

What is the IUPAC name of tris(iridium);tris(4-methyl-2-phenylpyrimidine)?
The IUPAC name of tris(iridium);tris(4-methyl-2-phenylpyrimidine) (CID 160996548) is tris(iridium);tris(4-methyl-2-phenylpyrimidine).
What is the SMILES notation for tris(iridium);tris(4-methyl-2-phenylpyrimidine)?
The canonical SMILES for tris(iridium);tris(4-methyl-2-phenylpyrimidine) is Cc1ccnc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].
What is the InChIKey of tris(iridium);tris(4-methyl-2-phenylpyrimidine)?
The InChIKey is JBCUMYAIWVJCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H9N2.3Ir/c3*1-9-7-8-12-11(13-9)10-5-3-2-4-6-10;;;/h3*2-5,7-8H,1H3;;;/q3*-1;;;.
What are the key properties of tris(iridium);tris(4-methyl-2-phenylpyrimidine)?
tris(iridium);tris(4-methyl-2-phenylpyrimidine) has a molecular weight of 1084.27 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);tris(4-methyl-2-phenylpyrimidine) is sourced from PubChem (CID 160996548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).