2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid

C25H28IrN2O2-2 — CID 153483653

IUPAC2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid
SMILESCCC(C)c1c[c-]c(-c2[c-]cccc2)c(C(C)CC)n1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C19H23N.C6H5NO2.Ir/c1-5-14(3)18-13-12-17(16-10-8-7-9-11-16)19(20-18)15(4)6-2;8-6(9)5-3-1-2-4-7-5;/h7-10,13-15H,5-6H2,1-4H3;1-4H,(H,8,9);/q-2;;
InChIKeyDEXCDZFEQXVGNA-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.15
Rot. Bonds6

About 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid

2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid (PubChem CID 153483653) has the molecular formula C25H28IrN2O2-2 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid
PubChem CID153483653
Molecular FormulaC25H28IrN2O2-2
Molecular Weight580.73 g/mol
Exact Mass581.18
IUPAC Name2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid
SMILESCCC(C)c1c[c-]c(-c2[c-]cccc2)c(C(C)CC)n1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C19H23N.C6H5NO2.Ir/c1-5-14(3)18-13-12-17(16-10-8-7-9-11-16)19(20-18)15(4)6-2;8-6(9)5-3-1-2-4-7-5;/h7-10,13-15H,5-6H2,1-4H3;1-4H,(H,8,9);/q-2;;
InChIKeyDEXCDZFEQXVGNA-UHFFFAOYSA-N
XLogP6.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid (CID 153483653) is 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid is CCC(C)c1c[c-]c(-c2[c-]cccc2)c(C(C)CC)n1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid?
The InChIKey is DEXCDZFEQXVGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N.C6H5NO2.Ir/c1-5-14(3)18-13-12-17(16-10-8-7-9-11-16)19(20-18)15(4)6-2;8-6(9)5-3-1-2-4-7-5;/h7-10,13-15H,5-6H2,1-4H3;1-4H,(H,8,9);/q-2;;.
What are the key properties of 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid?
2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid has a molecular weight of 580.73 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(butan-2-yl)-3-phenyl-4H-pyridin-4-ide;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 153483653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).