iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)

C52H34F6IrN8O10-4 — CID 173033262

IUPACiridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)
SMILESCn1c(=O)c2c(C(F)(F)F)cccc2c2ncccc21.Cn1c(=O)c2c(C(F)(F)F)cccc2c2ncccc21.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir]
InChIInChI=1S/2C14H9F3N2O.4C6H5NO2.Ir/c2*1-19-10-6-3-7-18-12(10)8-4-2-5-9(14(15,16)17)11(8)13(19)20;4*8-6(9)5-3-1-2-4-7-5;/h2*2-7H,1H3;4*1-4H,(H,8,9);/p-4
InChIKeyITZXSBAFFIUSPC-UHFFFAOYSA-J
MW1237.09 g/mol
LogP3.99
Rot. Bonds4

About iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)

iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate) (PubChem CID 173033262) has the molecular formula C52H34F6IrN8O10-4 and a molecular weight of 1237.09 g/mol. Its IUPAC name is iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate).

Molecular Properties

Compound Nameiridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)
PubChem CID173033262
Molecular FormulaC52H34F6IrN8O10-4
Molecular Weight1237.09 g/mol
Exact Mass1237.20
IUPAC Nameiridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)
SMILESCn1c(=O)c2c(C(F)(F)F)cccc2c2ncccc21.Cn1c(=O)c2c(C(F)(F)F)cccc2c2ncccc21.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir]
InChIInChI=1S/2C14H9F3N2O.4C6H5NO2.Ir/c2*1-19-10-6-3-7-18-12(10)8-4-2-5-9(14(15,16)17)11(8)13(19)20;4*8-6(9)5-3-1-2-4-7-5;/h2*2-7H,1H3;4*1-4H,(H,8,9);/p-4
InChIKeyITZXSBAFFIUSPC-UHFFFAOYSA-J
XLogP3.99
TPSA281.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.09
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)?
The IUPAC name of iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate) (CID 173033262) is iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate).
What is the SMILES notation for iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)?
The canonical SMILES for iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate) is Cn1c(=O)c2c(C(F)(F)F)cccc2c2ncccc21.Cn1c(=O)c2c(C(F)(F)F)cccc2c2ncccc21.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir].
What is the InChIKey of iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)?
The InChIKey is ITZXSBAFFIUSPC-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H9F3N2O.4C6H5NO2.Ir/c2*1-19-10-6-3-7-18-12(10)8-4-2-5-9(14(15,16)17)11(8)13(19)20;4*8-6(9)5-3-1-2-4-7-5;/h2*2-7H,1H3;4*1-4H,(H,8,9);/p-4.
What are the key properties of iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)?
iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate) has a molecular weight of 1237.09 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate) is sourced from PubChem (CID 173033262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).