4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine

C49H40Ir2N6-2 — CID 158052506

IUPAC4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine
SMILESCc1ncc[c-]c1-c1cc(C(C)(C)C)ncn1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C14H16N3.C11H8N.2Ir/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-16H;5,7-9H,1-4H3;1-6,8-9H;;/q;2*-1;;
InChIKeyZGRVGTWZJLEFEJ-UHFFFAOYSA-N
MW1097.33 g/mol
LogP11.61
Rot. Bonds4

About 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine

4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine (PubChem CID 158052506) has the molecular formula C49H40Ir2N6-2 and a molecular weight of 1097.33 g/mol. Its IUPAC name is 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine.

Molecular Properties

Compound Name4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine
PubChem CID158052506
Molecular FormulaC49H40Ir2N6-2
Molecular Weight1097.33 g/mol
Exact Mass1098.26
IUPAC Name4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine
SMILESCc1ncc[c-]c1-c1cc(C(C)(C)C)ncn1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C14H16N3.C11H8N.2Ir/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-16H;5,7-9H,1-4H3;1-6,8-9H;;/q;2*-1;;
InChIKeyZGRVGTWZJLEFEJ-UHFFFAOYSA-N
XLogP11.61
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.33
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tris(4-tert-butyl-6-phenylpyrimidine);4,5-dimethyl-2-phenylpyridine;pentakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(4-phenyl-2-phenylpyridine);bis(6-phenyl-4-phenylpyrimidine);2-phenylpyridine
CID 159940932
iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
CID 171751522
iridium;5-(4-methylphenyl)-8-(2-phenyl-3-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
CID 171751551
CID 172534888
CID 172534888
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 166495302
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826330
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine?
The IUPAC name of 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine (CID 158052506) is 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine.
What is the SMILES notation for 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine?
The canonical SMILES for 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine is Cc1ncc[c-]c1-c1cc(C(C)(C)C)ncn1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine?
The InChIKey is ZGRVGTWZJLEFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.C14H16N3.C11H8N.2Ir/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-16H;5,7-9H,1-4H3;1-6,8-9H;;/q;2*-1;;.
What are the key properties of 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine?
4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine has a molecular weight of 1097.33 g/mol, XLogP of 11.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2-methyl-4H-pyridin-4-id-3-yl)pyrimidine;4,7-diphenyl-1,10-phenanthroline;bis(iridium);2-phenylpyridine is sourced from PubChem (CID 158052506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).