iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)

C32H19F12IrN3O2 — CID 174145536

IUPACiridium;pyridine-2-carboxylic acid;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.[Ir]
InChIInChI=1S/2C13H7F6N.C6H5NO2.Ir/c2*14-12(15,16)9-3-1-8(2-4-9)11-6-5-10(7-20-11)13(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2*1-7H;1-4H,(H,8,9);
InChIKeySRCFMWUBYWFSSA-UHFFFAOYSA-N
MW897.72 g/mol
LogP10.35
Rot. Bonds3

About iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)

iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) (PubChem CID 174145536) has the molecular formula C32H19F12IrN3O2 and a molecular weight of 897.72 g/mol. Its IUPAC name is iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine).

Molecular Properties

Compound Nameiridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)
PubChem CID174145536
Molecular FormulaC32H19F12IrN3O2
Molecular Weight897.72 g/mol
Exact Mass898.09
IUPAC Nameiridium;pyridine-2-carboxylic acid;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.[Ir]
InChIInChI=1S/2C13H7F6N.C6H5NO2.Ir/c2*14-12(15,16)9-3-1-8(2-4-9)11-6-5-10(7-20-11)13(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2*1-7H;1-4H,(H,8,9);
InChIKeySRCFMWUBYWFSSA-UHFFFAOYSA-N
XLogP10.35
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.72
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)?
The IUPAC name of iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) (CID 174145536) is iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine).
What is the SMILES notation for iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)?
The canonical SMILES for iridium;pyridine-2-carboxylic acid;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.[Ir].
What is the InChIKey of iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)?
The InChIKey is SRCFMWUBYWFSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H7F6N.C6H5NO2.Ir/c2*14-12(15,16)9-3-1-8(2-4-9)11-6-5-10(7-20-11)13(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2*1-7H;1-4H,(H,8,9);.
What are the key properties of iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine)?
iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) has a molecular weight of 897.72 g/mol, XLogP of 10.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pyridine-2-carboxylic acid;bis(5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyridine) is sourced from PubChem (CID 174145536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).