2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol

C18H18F6IrNO2- — CID 59685548

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C5H12O2.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4(6)3-5(2)7;/h1-5,7H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyFRGQGYJRTHQCRB-UHFFFAOYSA-N
MW586.55 g/mol
LogP4.72
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol (PubChem CID 59685548) has the molecular formula C18H18F6IrNO2- and a molecular weight of 586.55 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol
PubChem CID59685548
Molecular FormulaC18H18F6IrNO2-
Molecular Weight586.55 g/mol
Exact Mass587.09
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C5H12O2.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4(6)3-5(2)7;/h1-5,7H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyFRGQGYJRTHQCRB-UHFFFAOYSA-N
XLogP4.72
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol (CID 59685548) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol is CC(O)CC(C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol?
The InChIKey is FRGQGYJRTHQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C5H12O2.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4(6)3-5(2)7;/h1-5,7H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol has a molecular weight of 586.55 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pentane-2,4-diol is sourced from PubChem (CID 59685548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).