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

C38H16F26IrN4P — CID 165430926

IUPACbis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESFC(F)(F)c1ccnc(-c2cc(C(F)(F)F)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.C12H6F6N2.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;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-7(2,3,4,5)6;/h2*1-2,4-6H;1-6H;;/q2*-1;;-1;+3
InChIKeyWZTKYZWCJSIZSY-UHFFFAOYSA-N
MW1245.71 g/mol
LogP17.01
Rot. Bonds3

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

bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (PubChem CID 165430926) has the molecular formula C38H16F26IrN4P and a molecular weight of 1245.71 g/mol. Its IUPAC name is bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
PubChem CID165430926
Molecular FormulaC38H16F26IrN4P
Molecular Weight1245.71 g/mol
Exact Mass1246.03
IUPAC Namebis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESFC(F)(F)c1ccnc(-c2cc(C(F)(F)F)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.C12H6F6N2.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;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-7(2,3,4,5)6;/h2*1-2,4-6H;1-6H;;/q2*-1;;-1;+3
InChIKeyWZTKYZWCJSIZSY-UHFFFAOYSA-N
XLogP17.01
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.71
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)-2-[4-(trifluoromethyl)-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-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (CID 165430926) is bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-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-(trifluoromethyl)-2-[4-(trifluoromethyl)-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-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)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-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The InChIKey is WZTKYZWCJSIZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H5F7N.C12H6F6N2.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;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-7(2,3,4,5)6;/h2*1-2,4-6H;1-6H;;/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-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate has a molecular weight of 1245.71 g/mol, XLogP of 17.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is sourced from PubChem (CID 165430926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).