1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid

C74H82Ir3N7O11-3 — CID 158466649

IUPAC1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid
SMILESCC(C)C(O)CC(O)C(C)C.COC(O)CC(O)OC.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C18H15N2O.C9H20O2.C6H5NO2.C5H12O4.3Ir/c3*1-13-12-19-18(14(2)20-13)15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-6(2)8(10)5-9(11)7(3)4;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;/h3*3-8,10-12H,1-2H3;6-11H,5H2,1-4H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeyQBRMGEAUMWCCMT-UHFFFAOYSA-N
MW1822.16 g/mol
LogP14.55
Rot. Bonds18

About 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid (PubChem CID 158466649) has the molecular formula C74H82Ir3N7O11-3 and a molecular weight of 1822.16 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid
PubChem CID158466649
Molecular FormulaC74H82Ir3N7O11-3
Molecular Weight1822.16 g/mol
Exact Mass1823.50
IUPAC Name1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid
SMILESCC(C)C(O)CC(O)C(C)C.COC(O)CC(O)OC.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C18H15N2O.C9H20O2.C6H5NO2.C5H12O4.3Ir/c3*1-13-12-19-18(14(2)20-13)15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-6(2)8(10)5-9(11)7(3)4;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;/h3*3-8,10-12H,1-2H3;6-11H,5H2,1-4H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeyQBRMGEAUMWCCMT-UHFFFAOYSA-N
XLogP14.55
TPSA254.60 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.16
LogP ≤ 514.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid (CID 158466649) is 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid is CC(C)C(O)CC(O)C(C)C.COC(O)CC(O)OC.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid?
The InChIKey is QBRMGEAUMWCCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H15N2O.C9H20O2.C6H5NO2.C5H12O4.3Ir/c3*1-13-12-19-18(14(2)20-13)15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-6(2)8(10)5-9(11)7(3)4;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;/h3*3-8,10-12H,1-2H3;6-11H,5H2,1-4H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid?
1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid has a molecular weight of 1822.16 g/mol, XLogP of 14.55, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;2,6-dimethylheptane-3,5-diol;tris(3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine);tris(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 158466649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).