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

C36H16F22IrN4P — CID 162405658

IUPACbis(2-(2,4-difluorobenzene-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.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir+3]
InChIInChI=1S/C12H6F6N2.2C12H5F5N.F6P.Ir/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;1-7(2,3,4,5)6;/h1-6H;2*1-2,4-6H;;/q;3*-1;+3
InChIKeyZULANOIXPPDTMU-UHFFFAOYSA-N
MW1145.70 g/mol
LogP15.25
Rot. Bonds3

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (PubChem CID 162405658) has the molecular formula C36H16F22IrN4P and a molecular weight of 1145.70 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
PubChem CID162405658
Molecular FormulaC36H16F22IrN4P
Molecular Weight1145.70 g/mol
Exact Mass1146.04
IUPAC Namebis(2-(2,4-difluorobenzene-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.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir+3]
InChIInChI=1S/C12H6F6N2.2C12H5F5N.F6P.Ir/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;1-7(2,3,4,5)6;/h1-6H;2*1-2,4-6H;;/q;3*-1;+3
InChIKeyZULANOIXPPDTMU-UHFFFAOYSA-N
XLogP15.25
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.70
LogP ≤ 515.25
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-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (CID 162405658) is bis(2-(2,4-difluorobenzene-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-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The canonical SMILES for bis(2-(2,4-difluorobenzene-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.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir+3].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The InChIKey is ZULANOIXPPDTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2.2C12H5F5N.F6P.Ir/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;1-7(2,3,4,5)6;/h1-6H;2*1-2,4-6H;;/q;3*-1;+3.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate has a molecular weight of 1145.70 g/mol, XLogP of 15.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is sourced from PubChem (CID 162405658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).