2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C71H93F3Ir4N8O11-4 — CID 161204162

IUPAC2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(C)O.CC(O)CC(C)O.COc1c[c-]c(-c2ncc(C)nc2C)cc1OC.COc1cc[c-]c(-c2ncc(C)nc2C)c1.COc1cc[c-]c(-c2ncc(C)nc2C)c1.COc1cc[c-]c(-c2ncc(C)nc2C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C14H15N2O2.3C13H13N2O.C8H15F3O2.2C5H12O2.4Ir/c1-9-8-15-14(10(2)16-9)11-5-6-12(17-3)13(7-11)18-4;3*1-9-8-14-13(10(2)15-9)11-5-4-6-12(7-11)16-3;1-7(2,3)5(12)4-6(13)8(9,10)11;2*1-4(6)3-5(2)7;;;;/h6-8H,1-4H3;3*4,6-8H,1-3H3;5-6,12-13H,4H2,1-3H3;2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;
InChIKeyPLSWGXLIXHHGNS-UHFFFAOYSA-N
MW2060.43 g/mol
LogP12.26
Rot. Bonds15

About 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 161204162) has the molecular formula C71H93F3Ir4N8O11-4 and a molecular weight of 2060.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID161204162
Molecular FormulaC71H93F3Ir4N8O11-4
Molecular Weight2060.43 g/mol
Exact Mass2062.55
IUPAC Name2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(C)O.CC(O)CC(C)O.COc1c[c-]c(-c2ncc(C)nc2C)cc1OC.COc1cc[c-]c(-c2ncc(C)nc2C)c1.COc1cc[c-]c(-c2ncc(C)nc2C)c1.COc1cc[c-]c(-c2ncc(C)nc2C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C14H15N2O2.3C13H13N2O.C8H15F3O2.2C5H12O2.4Ir/c1-9-8-15-14(10(2)16-9)11-5-6-12(17-3)13(7-11)18-4;3*1-9-8-14-13(10(2)15-9)11-5-4-6-12(7-11)16-3;1-7(2,3)5(12)4-6(13)8(9,10)11;2*1-4(6)3-5(2)7;;;;/h6-8H,1-4H3;3*4,6-8H,1-3H3;5-6,12-13H,4H2,1-3H3;2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;
InChIKeyPLSWGXLIXHHGNS-UHFFFAOYSA-N
XLogP12.26
TPSA270.65 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002060.43
LogP ≤ 512.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol with MolForge

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Related Compounds

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CID 159886001
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CID 59865387
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 161204162) is 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(F)(F)F.CC(O)CC(C)O.CC(O)CC(C)O.COc1c[c-]c(-c2ncc(C)nc2C)cc1OC.COc1cc[c-]c(-c2ncc(C)nc2C)c1.COc1cc[c-]c(-c2ncc(C)nc2C)c1.COc1cc[c-]c(-c2ncc(C)nc2C)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is PLSWGXLIXHHGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O2.3C13H13N2O.C8H15F3O2.2C5H12O2.4Ir/c1-9-8-15-14(10(2)16-9)11-5-6-12(17-3)13(7-11)18-4;3*1-9-8-14-13(10(2)15-9)11-5-4-6-12(7-11)16-3;1-7(2,3)5(12)4-6(13)8(9,10)11;2*1-4(6)3-5(2)7;;;;/h6-8H,1-4H3;3*4,6-8H,1-3H3;5-6,12-13H,4H2,1-3H3;2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;.
What are the key properties of 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 2060.43 g/mol, XLogP of 12.26, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);tris(2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine);bis(pentane-2,4-diol);1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 161204162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).