bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate

C38H22F20IrN4O2P — CID 165430908

IUPACbis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate
SMILESCOc1ccnc(-c2cc(OC)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.[Ir+3]
InChIInChI=1S/2C13H5F7N.C12H12N2O2.F6P.Ir/c2*14-10-5-7(12(15,16)17)1-3-9(10)11-4-2-8(6-21-11)13(18,19)20;1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14-12;1-7(2,3,4,5)6;/h2*1-2,4-6H;3-8H,1-2H3;;/q2*-1;;-1;+3
InChIKeyHOBVGJUOMVKDCV-UHFFFAOYSA-N
MW1169.77 g/mol
LogP14.99
Rot. Bonds5

About bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate

bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate (PubChem CID 165430908) has the molecular formula C38H22F20IrN4O2P and a molecular weight of 1169.77 g/mol. Its IUPAC name is bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate
PubChem CID165430908
Molecular FormulaC38H22F20IrN4O2P
Molecular Weight1169.77 g/mol
Exact Mass1170.08
IUPAC Namebis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate
SMILESCOc1ccnc(-c2cc(OC)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.[Ir+3]
InChIInChI=1S/2C13H5F7N.C12H12N2O2.F6P.Ir/c2*14-10-5-7(12(15,16)17)1-3-9(10)11-4-2-8(6-21-11)13(18,19)20;1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14-12;1-7(2,3,4,5)6;/h2*1-2,4-6H;3-8H,1-2H3;;/q2*-1;;-1;+3
InChIKeyHOBVGJUOMVKDCV-UHFFFAOYSA-N
XLogP14.99
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.77
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate?
The IUPAC name of bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate (CID 165430908) is bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate.
What is the SMILES notation for bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate?
The canonical SMILES for bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate is COc1ccnc(-c2cc(OC)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.[Ir+3].
What is the InChIKey of bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate?
The InChIKey is HOBVGJUOMVKDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H5F7N.C12H12N2O2.F6P.Ir/c2*14-10-5-7(12(15,16)17)1-3-9(10)11-4-2-8(6-21-11)13(18,19)20;1-15-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14-12;1-7(2,3,4,5)6;/h2*1-2,4-6H;3-8H,1-2H3;;/q2*-1;;-1;+3.
What are the key properties of bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate?
bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate has a molecular weight of 1169.77 g/mol, XLogP of 14.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-methoxy-2-(4-methoxy-2-pyridinyl)pyridine;hexafluorophosphate is sourced from PubChem (CID 165430908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).