iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)

C44H26F12IrN5O6 — CID 174145537

IUPACiridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)
SMILESFC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C13H7F6N.3C6H5NO2.Ir/c2*14-12(15,16)9-3-1-8(2-4-9)11-6-5-10(7-20-11)13(17,18)19;3*8-6(9)5-3-1-2-4-7-5;/h2*1-7H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
InChIKeyKTSSZJNUCROPEI-UHFFFAOYSA-K
MW1140.91 g/mol
LogP7.91
Rot. Bonds5

About iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)

iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) (PubChem CID 174145537) has the molecular formula C44H26F12IrN5O6 and a molecular weight of 1140.91 g/mol. Its IUPAC name is iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)
PubChem CID174145537
Molecular FormulaC44H26F12IrN5O6
Molecular Weight1140.91 g/mol
Exact Mass1141.13
IUPAC Nameiridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)
SMILESFC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C13H7F6N.3C6H5NO2.Ir/c2*14-12(15,16)9-3-1-8(2-4-9)11-6-5-10(7-20-11)13(17,18)19;3*8-6(9)5-3-1-2-4-7-5;/h2*1-7H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
InChIKeyKTSSZJNUCROPEI-UHFFFAOYSA-K
XLogP7.91
TPSA184.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.91
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)?
The IUPAC name of iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) (CID 174145537) is iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine).
What is the SMILES notation for iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)?
The canonical SMILES for iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) is FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)?
The InChIKey is KTSSZJNUCROPEI-UHFFFAOYSA-K. The full InChI is InChI=1S/2C13H7F6N.3C6H5NO2.Ir/c2*14-12(15,16)9-3-1-8(2-4-9)11-6-5-10(7-20-11)13(17,18)19;3*8-6(9)5-3-1-2-4-7-5;/h2*1-7H;3*1-4H,(H,8,9);/q;;;;;+3/p-3.
What are the key properties of iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)?
iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) has a molecular weight of 1140.91 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(pyridine-2-carboxylate);bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) is sourced from PubChem (CID 174145537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).