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

C42H34F16IrN4P — CID 53260182

IUPAC4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)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/C18H24N2.2C12H5F5N.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;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;/h7-12H,1-6H3;2*1-2,4-6H;;/q;3*-1;+3
InChIKeyXFAXYKCDJPDUTA-UHFFFAOYSA-N
MW1121.92 g/mol
LogP15.81
Rot. Bonds3

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

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate (PubChem CID 53260182) has the molecular formula C42H34F16IrN4P and a molecular weight of 1121.92 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate.

Molecular Properties

Compound Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate
PubChem CID53260182
Molecular FormulaC42H34F16IrN4P
Molecular Weight1121.92 g/mol
Exact Mass1122.19
IUPAC Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)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/C18H24N2.2C12H5F5N.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;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;/h7-12H,1-6H3;2*1-2,4-6H;;/q;3*-1;+3
InChIKeyXFAXYKCDJPDUTA-UHFFFAOYSA-N
XLogP15.81
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.92
LogP ≤ 515.81
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 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate?
The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate (CID 53260182) is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate.
What is the SMILES notation for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate?
The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)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 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate?
The InChIKey is XFAXYKCDJPDUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.2C12H5F5N.F6P.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;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;/h7-12H,1-6H3;2*1-2,4-6H;;/q;3*-1;+3.
What are the key properties of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate?
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate has a molecular weight of 1121.92 g/mol, XLogP of 15.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);hexafluorophosphate is sourced from PubChem (CID 53260182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).