1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine

C36H34IrNO2Se2- — CID 153432949

IUPAC1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine
SMILESCc1cc(C)cc(C(O)CC(O)c2cc(C)cc(C)c2)c1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Se]c1ccccc1[Se]2
InChIInChI=1S/C19H24O2.C17H10NSe2.Ir/c1-12-5-13(2)8-16(7-12)18(20)11-19(21)17-9-14(3)6-15(4)10-17;1-2-9-15-14(8-1)19-16-10-5-6-12(17(16)20-15)13-7-3-4-11-18-13;/h5-10,18-21H,11H2,1-4H3;1-5,7-11H;/q;-1;
InChIKeyGPHWDUMPDAWPJJ-UHFFFAOYSA-N
MW862.81 g/mol
LogP4.25
Rot. Bonds5

About 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine

1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine (PubChem CID 153432949) has the molecular formula C36H34IrNO2Se2- and a molecular weight of 862.81 g/mol. Its IUPAC name is 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine.

Molecular Properties

Compound Name1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine
PubChem CID153432949
Molecular FormulaC36H34IrNO2Se2-
Molecular Weight862.81 g/mol
Exact Mass865.06
IUPAC Name1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine
SMILESCc1cc(C)cc(C(O)CC(O)c2cc(C)cc(C)c2)c1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Se]c1ccccc1[Se]2
InChIInChI=1S/C19H24O2.C17H10NSe2.Ir/c1-12-5-13(2)8-16(7-12)18(20)11-19(21)17-9-14(3)6-15(4)10-17;1-2-9-15-14(8-1)19-16-10-5-6-12(17(16)20-15)13-7-3-4-11-18-13;/h5-10,18-21H,11H2,1-4H3;1-5,7-11H;/q;-1;
InChIKeyGPHWDUMPDAWPJJ-UHFFFAOYSA-N
XLogP4.25
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500862.81
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine?
The IUPAC name of 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine (CID 153432949) is 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine.
What is the SMILES notation for 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine?
The canonical SMILES for 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine is Cc1cc(C)cc(C(O)CC(O)c2cc(C)cc(C)c2)c1.[Ir].[c-]1ccc2c(c1-c1ccccn1)[Se]c1ccccc1[Se]2.
What is the InChIKey of 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine?
The InChIKey is GPHWDUMPDAWPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.C17H10NSe2.Ir/c1-12-5-13(2)8-16(7-12)18(20)11-19(21)17-9-14(3)6-15(4)10-17;1-2-9-15-14(8-1)19-16-10-5-6-12(17(16)20-15)13-7-3-4-11-18-13;/h5-10,18-21H,11H2,1-4H3;1-5,7-11H;/q;-1;.
What are the key properties of 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine?
1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine has a molecular weight of 862.81 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine is sourced from PubChem (CID 153432949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).