4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)

C32H26Br2IrN4 — CID 175429932

IUPAC4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)
SMILESBrC1(Br)C=CN=C(c2ccccn2)C1.[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C11H9N.C10H8Br2N2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12)4-6-14-9(7-10)8-3-1-2-5-13-8;/h2*1-9H;1-6H,7H2;
InChIKeyQVSWXEIFORDPSV-UHFFFAOYSA-N
MW818.61 g/mol
LogP8.77
Rot. Bonds3

About 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)

4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine) (PubChem CID 175429932) has the molecular formula C32H26Br2IrN4 and a molecular weight of 818.61 g/mol. Its IUPAC name is 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)
PubChem CID175429932
Molecular FormulaC32H26Br2IrN4
Molecular Weight818.61 g/mol
Exact Mass817.02
IUPAC Name4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)
SMILESBrC1(Br)C=CN=C(c2ccccn2)C1.[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C11H9N.C10H8Br2N2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12)4-6-14-9(7-10)8-3-1-2-5-13-8;/h2*1-9H;1-6H,7H2;
InChIKeyQVSWXEIFORDPSV-UHFFFAOYSA-N
XLogP8.77
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.61
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)?
The IUPAC name of 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine) (CID 175429932) is 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine) is BrC1(Br)C=CN=C(c2ccccn2)C1.[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)?
The InChIKey is QVSWXEIFORDPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9N.C10H8Br2N2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12)4-6-14-9(7-10)8-3-1-2-5-13-8;/h2*1-9H;1-6H,7H2;.
What are the key properties of 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine)?
4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine) has a molecular weight of 818.61 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-2-pyridin-2-yl-3H-pyridine;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 175429932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).