4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine

C55H47Ir3N6O5-3 — CID 160859924

IUPAC4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine
SMILESCOc1c[c-]c(-c2cc(-c3ccc(OC)cc3)ncn2)cc1.COc1cc[c-]c(-c2cc(-c3c(C)cccc3C)ncn2)c1.COc1cc[c-]c(-c2cc(-c3cccc(OC)c3)ncn2)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C19H17N2O.2C18H15N2O2.3Ir/c1-13-6-4-7-14(2)19(13)18-11-17(20-12-21-18)15-8-5-9-16(10-15)22-3;1-21-15-7-3-13(4-8-15)17-11-18(20-12-19-17)14-5-9-16(22-2)10-6-14;1-21-15-7-3-5-13(9-15)17-11-18(20-12-19-17)14-6-4-8-16(10-14)22-2;;;/h4-7,9-12H,1-3H3;2*3-5,7-12H,1-2H3;;;/q3*-1;;;
InChIKeyFRJXAOVTVOXXFC-UHFFFAOYSA-N
MW1448.67 g/mol
LogP11.48
Rot. Bonds11

About 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine

4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine (PubChem CID 160859924) has the molecular formula C55H47Ir3N6O5-3 and a molecular weight of 1448.67 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine
PubChem CID160859924
Molecular FormulaC55H47Ir3N6O5-3
Molecular Weight1448.67 g/mol
Exact Mass1450.25
IUPAC Name4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine
SMILESCOc1c[c-]c(-c2cc(-c3ccc(OC)cc3)ncn2)cc1.COc1cc[c-]c(-c2cc(-c3c(C)cccc3C)ncn2)c1.COc1cc[c-]c(-c2cc(-c3cccc(OC)c3)ncn2)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C19H17N2O.2C18H15N2O2.3Ir/c1-13-6-4-7-14(2)19(13)18-11-17(20-12-21-18)15-8-5-9-16(10-15)22-3;1-21-15-7-3-13(4-8-15)17-11-18(20-12-19-17)14-5-9-16(22-2)10-6-14;1-21-15-7-3-5-13(9-15)17-11-18(20-12-19-17)14-6-4-8-16(10-14)22-2;;;/h4-7,9-12H,1-3H3;2*3-5,7-12H,1-2H3;;;/q3*-1;;;
InChIKeyFRJXAOVTVOXXFC-UHFFFAOYSA-N
XLogP11.48
TPSA123.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.67
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine with MolForge

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Related Compounds

4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine
CID 161398626
4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine
CID 157405165
4-(4-methoxyphenyl)-6-(3-methylphenyl)pyrimidine
CID 118912795
4-(3-methoxyphenyl)-6-methylpyrimidine
CID 58973518
[6-(3-methoxyphenyl)pyrimidin-4-yl]methanamine
CID 28904662
4-chloro-6-(4-methoxyphenyl)pyrimidine
CID 11160353
4-isothiocyanato-6-(3-methoxyphenyl)pyrimidine
CID 57476563
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
1-[6-(3-methoxyphenyl)-2-methyl-3-pyridinyl]ethanamine
CID 82452985
3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,2-oxazole
CID 58157241
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
1-chloro-3-(2,6-dimethylphenyl)-4-(3-methoxyphenyl)-6-methylisoquinoline
CID 154487575

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine?
The IUPAC name of 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine (CID 160859924) is 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine is COc1c[c-]c(-c2cc(-c3ccc(OC)cc3)ncn2)cc1.COc1cc[c-]c(-c2cc(-c3c(C)cccc3C)ncn2)c1.COc1cc[c-]c(-c2cc(-c3cccc(OC)c3)ncn2)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine?
The InChIKey is FRJXAOVTVOXXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O.2C18H15N2O2.3Ir/c1-13-6-4-7-14(2)19(13)18-11-17(20-12-21-18)15-8-5-9-16(10-15)22-3;1-21-15-7-3-13(4-8-15)17-11-18(20-12-19-17)14-5-9-16(22-2)10-6-14;1-21-15-7-3-5-13(9-15)17-11-18(20-12-19-17)14-6-4-8-16(10-14)22-2;;;/h4-7,9-12H,1-3H3;2*3-5,7-12H,1-2H3;;;/q3*-1;;;.
What are the key properties of 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine?
4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine has a molecular weight of 1448.67 g/mol, XLogP of 11.48, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;tris(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine is sourced from PubChem (CID 160859924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).