4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)

C40H40IrN4-2 — CID 135084520

IUPAC4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H24N2.2C11H8N.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-12H,1-6H3;2*1-6,8-9H;/q;2*-1;
InChIKeyDOEJSJIILVFHPH-UHFFFAOYSA-N
MW769.01 g/mol
LogP9.83
Rot. Bonds3

About 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)

4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) (PubChem CID 135084520) has the molecular formula C40H40IrN4-2 and a molecular weight of 769.01 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
PubChem CID135084520
Molecular FormulaC40H40IrN4-2
Molecular Weight769.01 g/mol
Exact Mass769.29
IUPAC Name4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H24N2.2C11H8N.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-12H,1-6H3;2*1-6,8-9H;/q;2*-1;
InChIKeyDOEJSJIILVFHPH-UHFFFAOYSA-N
XLogP9.83
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.01
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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;iridium;bis(2-phenylpyridine)?
The IUPAC name of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) (CID 135084520) is 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)?
The InChIKey is DOEJSJIILVFHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.2C11H8N.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-12H,1-6H3;2*1-6,8-9H;/q;2*-1;.
What are the key properties of 4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)?
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine) has a molecular weight of 769.01 g/mol, XLogP of 9.83, 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;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 135084520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).