1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol

C33H40IrN2O2 — CID 153278098

IUPAC1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.[Ir].[c-]1ccccc1-c1nc[n+](-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C22H16N2.C11H24O2.Ir/c1-4-10-18(11-5-1)21-16-24(20-14-8-3-9-15-20)17-23-22(21)19-12-6-2-7-13-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-12,14-17H;8-9,12-13H,7H2,1-6H3;
InChIKeyUUUNJRBCXYJHJF-UHFFFAOYSA-N
MW688.91 g/mol
LogP6.68
Rot. Bonds5

About 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol

1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 153278098) has the molecular formula C33H40IrN2O2 and a molecular weight of 688.91 g/mol. Its IUPAC name is 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID153278098
Molecular FormulaC33H40IrN2O2
Molecular Weight688.91 g/mol
Exact Mass689.27
IUPAC Name1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.[Ir].[c-]1ccccc1-c1nc[n+](-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C22H16N2.C11H24O2.Ir/c1-4-10-18(11-5-1)21-16-24(20-14-8-3-9-15-20)17-23-22(21)19-12-6-2-7-13-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-12,14-17H;8-9,12-13H,7H2,1-6H3;
InChIKeyUUUNJRBCXYJHJF-UHFFFAOYSA-N
XLogP6.68
TPSA57.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol (CID 153278098) is 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.[Ir].[c-]1ccccc1-c1nc[n+](-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is UUUNJRBCXYJHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2.C11H24O2.Ir/c1-4-10-18(11-5-1)21-16-24(20-14-8-3-9-15-20)17-23-22(21)19-12-6-2-7-13-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-12,14-17H;8-9,12-13H,7H2,1-6H3;.
What are the key properties of 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 688.91 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-4-phenylpyrimidin-1-ium;iridium;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 153278098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).