4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)

C40H40IrN4O2-2 — CID 164754143

IUPAC4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C18H24N2.2C11H8NO.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h7-12H,1-6H3;2*1-3,5-8,13H;/q;2*-1;
InChIKeyLXFNQHUBSZCRGT-UHFFFAOYSA-N
MW801.00 g/mol
LogP9.24
Rot. Bonds3

About 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol) (PubChem CID 164754143) has the molecular formula C40H40IrN4O2-2 and a molecular weight of 801.00 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol).

Molecular Properties

Compound Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)
PubChem CID164754143
Molecular FormulaC40H40IrN4O2-2
Molecular Weight801.00 g/mol
Exact Mass801.28
IUPAC Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C18H24N2.2C11H8NO.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h7-12H,1-6H3;2*1-3,5-8,13H;/q;2*-1;
InChIKeyLXFNQHUBSZCRGT-UHFFFAOYSA-N
XLogP9.24
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
2-(4-tert-butyl-2-pyridinyl)-6-(6-pyridin-2-yl-2-pyridinyl)pyridine
CID 15827510
2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium
CID 58162023
4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425350
4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine
CID 168745330
iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate
CID 58914266
iridium;2-(3-methoxybenzene-6-id-1-yl)pyridine
CID 59865387
4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium
CID 168745084
4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 167425364
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 167425271
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;carbanide;platinum(2+)
CID 10962043

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)?
The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol) (CID 164754143) is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol).
What is the SMILES notation for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)?
The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol) is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.[Ir].
What is the InChIKey of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)?
The InChIKey is LXFNQHUBSZCRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.2C11H8NO.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h7-12H,1-6H3;2*1-3,5-8,13H;/q;2*-1;.
What are the key properties of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)?
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol) has a molecular weight of 801.00 g/mol, XLogP of 9.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol) is sourced from PubChem (CID 164754143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).