bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate

C38H40F6IrN6P- — CID 155981998

IUPACbis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate
SMILESCC(C)(C)c1ccc(-c2ccccn2)nc1.CC(C)(C)c1ccc(-c2ccccn2)nc1.F[P-](F)(F)(F)(F)F.[Ir].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C14H16N2.C10H8N2.F6P.Ir/c2*1-14(2,3)11-7-8-13(16-10-11)12-6-4-5-9-15-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h2*4-10H,1-3H3;1-8H;;/q;;;-1;
InChIKeyCSPCPMUONALZIE-UHFFFAOYSA-N
MW917.96 g/mol
LogP12.41
Rot. Bonds3

About bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate

bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate (PubChem CID 155981998) has the molecular formula C38H40F6IrN6P- and a molecular weight of 917.96 g/mol. Its IUPAC name is bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate
PubChem CID155981998
Molecular FormulaC38H40F6IrN6P-
Molecular Weight917.96 g/mol
Exact Mass918.26
IUPAC Namebis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate
SMILESCC(C)(C)c1ccc(-c2ccccn2)nc1.CC(C)(C)c1ccc(-c2ccccn2)nc1.F[P-](F)(F)(F)(F)F.[Ir].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C14H16N2.C10H8N2.F6P.Ir/c2*1-14(2,3)11-7-8-13(16-10-11)12-6-4-5-9-15-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h2*4-10H,1-3H3;1-8H;;/q;;;-1;
InChIKeyCSPCPMUONALZIE-UHFFFAOYSA-N
XLogP12.41
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.96
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylpyrimidine;ruthenium(4+);tetrahexafluorophosphate
CID 156597290
bis(acetonitrile);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 11320289
2,6-dipyridin-2-ylpyridine;2-pyridin-2-ylpyridine;ruthenium(3+);chloride;dihexafluorophosphate
CID 138455536
iridium;2-pyridin-2-ylpyridine;ruthenium
CID 174707743
2,3-dipyridin-2-ylpyrazine;bis(2-pyridin-2-ylpyridine);ruthenium(3+);trihexafluorophosphate
CID 139261288
[4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-pyridin-2-ylphenyl]-trimethylsilane
CID 155908942
2-[5-tert-butyl-2-(4-tert-butyl-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 155908951
cobalt;ethane;tris(2-pyridin-2-ylpyridine)
CID 161013986
bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate
CID 139179747
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113

Frequently Asked Questions

What is the IUPAC name of bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate?
The IUPAC name of bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate (CID 155981998) is bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate.
What is the SMILES notation for bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate?
The canonical SMILES for bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate is CC(C)(C)c1ccc(-c2ccccn2)nc1.CC(C)(C)c1ccc(-c2ccccn2)nc1.F[P-](F)(F)(F)(F)F.[Ir].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate?
The InChIKey is CSPCPMUONALZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N2.C10H8N2.F6P.Ir/c2*1-14(2,3)11-7-8-13(16-10-11)12-6-4-5-9-15-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;/h2*4-10H,1-3H3;1-8H;;/q;;;-1;.
What are the key properties of bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate?
bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate has a molecular weight of 917.96 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate is sourced from PubChem (CID 155981998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).