2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol

C25H31IrN2O2- — CID 140610509

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)cn2)cc(C)c1.[Ir]
InChIInChI=1S/C20H19N2.C5H12O2.Ir/c1-13-8-14(2)10-17(9-13)20-21-11-18(12-22-20)19-15(3)6-5-7-16(19)4;1-4(6)3-5(2)7;/h5-9,11-12H,1-4H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyGBQNVRFSXDMWQA-UHFFFAOYSA-N
MW583.75 g/mol
LogP4.98
Rot. Bonds4

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol (PubChem CID 140610509) has the molecular formula C25H31IrN2O2- and a molecular weight of 583.75 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol
PubChem CID140610509
Molecular FormulaC25H31IrN2O2-
Molecular Weight583.75 g/mol
Exact Mass584.20
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)cn2)cc(C)c1.[Ir]
InChIInChI=1S/C20H19N2.C5H12O2.Ir/c1-13-8-14(2)10-17(9-13)20-21-11-18(12-22-20)19-15(3)6-5-7-16(19)4;1-4(6)3-5(2)7;/h5-9,11-12H,1-4H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyGBQNVRFSXDMWQA-UHFFFAOYSA-N
XLogP4.98
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.75
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol
CID 140610524
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol
CID 158853802
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
CID 164944944
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium
CID 58871276
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
CID 154623395
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-1,2,4-benzotriazine;iridium
CID 147424665
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,6-dimethylphenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626577
3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166512505
2,8-dimethylnonane-4,6-diol;5-(2,6-dimethylphenyl)-3-phenyl-2-phenylpyrazine;bis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-5-phenylpyrazine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
CID 162159541
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium
CID 171746784

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol (CID 140610509) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)cn2)cc(C)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol?
The InChIKey is GBQNVRFSXDMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2.C5H12O2.Ir/c1-13-8-14(2)10-17(9-13)20-21-11-18(12-22-20)19-15(3)6-5-7-16(19)4;1-4(6)3-5(2)7;/h5-9,11-12H,1-4H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol has a molecular weight of 583.75 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)pyrimidine;iridium;pentane-2,4-diol is sourced from PubChem (CID 140610509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).