2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)

C45H38IrN4OPt-2 — CID 153276470

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)
SMILESCC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.Cc1[c-]c(-c2nccnc2-c2[c-]c(Oc3[c-]c(-c4ccccn4)ccc3)ccc2)cc(C)c1.[Ir].[Pt+2]
InChIInChI=1S/C29H20N3O.C16H18N.Ir.Pt/c1-20-15-21(2)17-24(16-20)29-28(31-13-14-32-29)23-8-6-10-26(19-23)33-25-9-5-7-22(18-25)27-11-3-4-12-30-27;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;;/h3-16H,1-2H3;4-7,9-10,12H,11H2,1-3H3;;/q-3;-1;;+2
InChIKeyKMIQHLWIGHAPHM-UHFFFAOYSA-N
MW1038.12 g/mol
LogP10.81
Rot. Bonds7

About 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)

2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+) (PubChem CID 153276470) has the molecular formula C45H38IrN4OPt-2 and a molecular weight of 1038.12 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+).

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)
PubChem CID153276470
Molecular FormulaC45H38IrN4OPt-2
Molecular Weight1038.12 g/mol
Exact Mass1038.23
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)
SMILESCC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.Cc1[c-]c(-c2nccnc2-c2[c-]c(Oc3[c-]c(-c4ccccn4)ccc3)ccc2)cc(C)c1.[Ir].[Pt+2]
InChIInChI=1S/C29H20N3O.C16H18N.Ir.Pt/c1-20-15-21(2)17-24(16-20)29-28(31-13-14-32-29)23-8-6-10-26(19-23)33-25-9-5-7-22(18-25)27-11-3-4-12-30-27;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;;/h3-16H,1-2H3;4-7,9-10,12H,11H2,1-3H3;;/q-3;-1;;+2
InChIKeyKMIQHLWIGHAPHM-UHFFFAOYSA-N
XLogP10.81
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.12
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+) (CID 153276470) is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+).
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+) is CC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.Cc1[c-]c(-c2nccnc2-c2[c-]c(Oc3[c-]c(-c4ccccn4)ccc3)ccc2)cc(C)c1.[Ir].[Pt+2].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)?
The InChIKey is KMIQHLWIGHAPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N3O.C16H18N.Ir.Pt/c1-20-15-21(2)17-24(16-20)29-28(31-13-14-32-29)23-8-6-10-26(19-23)33-25-9-5-7-22(18-25)27-11-3-4-12-30-27;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;;/h3-16H,1-2H3;4-7,9-10,12H,11H2,1-3H3;;/q-3;-1;;+2.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)?
2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+) has a molecular weight of 1038.12 g/mol, XLogP of 10.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]pyrazine;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+) is sourced from PubChem (CID 153276470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).