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

C50H54F12IrN4P — CID 165430929

IUPACbis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESCC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3]
InChIInChI=1S/2C19H24N.C12H6F6N2.F6P.Ir/c2*1-18(2,3)15-9-7-14(8-10-15)17-13-16(11-12-20-17)19(4,5)6;13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;1-7(2,3,4,5)6;/h2*7,9-13H,1-6H3;1-6H;;/q2*-1;;-1;+3
InChIKeyMOWVKPCFMLBGML-UHFFFAOYSA-N
MW1162.18 g/mol
LogP17.85
Rot. Bonds3

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

bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (PubChem CID 165430929) has the molecular formula C50H54F12IrN4P and a molecular weight of 1162.18 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.

Molecular Properties

Compound Namebis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
PubChem CID165430929
Molecular FormulaC50H54F12IrN4P
Molecular Weight1162.18 g/mol
Exact Mass1162.35
IUPAC Namebis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
SMILESCC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3]
InChIInChI=1S/2C19H24N.C12H6F6N2.F6P.Ir/c2*1-18(2,3)15-9-7-14(8-10-15)17-13-16(11-12-20-17)19(4,5)6;13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;1-7(2,3,4,5)6;/h2*7,9-13H,1-6H3;1-6H;;/q2*-1;;-1;+3
InChIKeyMOWVKPCFMLBGML-UHFFFAOYSA-N
XLogP17.85
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.18
LogP ≤ 517.85
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'}

Analyze bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The IUPAC name of bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate (CID 165430929) is bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate.
What is the SMILES notation for bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The canonical SMILES for bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is CC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.CC(C)(C)c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1.FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.F[P-](F)(F)(F)(F)F.[Ir+3].
What is the InChIKey of bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
The InChIKey is MOWVKPCFMLBGML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24N.C12H6F6N2.F6P.Ir/c2*1-18(2,3)15-9-7-14(8-10-15)17-13-16(11-12-20-17)19(4,5)6;13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;1-7(2,3,4,5)6;/h2*7,9-13H,1-6H3;1-6H;;/q2*-1;;-1;+3.
What are the key properties of bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate?
bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate has a molecular weight of 1162.18 g/mol, XLogP of 17.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate is sourced from PubChem (CID 165430929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).