iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate

C39H34IrN3O2 — CID 59748584

IUPACiridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H18NO2.2C11H8N.Ir/c1-4-17(2,3)16(19)20-14-9-7-8-13(12-14)15-10-5-6-11-18-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-7,9-12H,4H2,1-3H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyLQMJHODAZZRHKO-UHFFFAOYSA-N
MW768.94 g/mol
LogP8.99
Rot. Bonds6

About iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate

iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate (PubChem CID 59748584) has the molecular formula C39H34IrN3O2 and a molecular weight of 768.94 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate
PubChem CID59748584
Molecular FormulaC39H34IrN3O2
Molecular Weight768.94 g/mol
Exact Mass769.23
IUPAC Nameiridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H18NO2.2C11H8N.Ir/c1-4-17(2,3)16(19)20-14-9-7-8-13(12-14)15-10-5-6-11-18-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-7,9-12H,4H2,1-3H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyLQMJHODAZZRHKO-UHFFFAOYSA-N
XLogP8.99
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate (CID 59748584) is iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate?
The InChIKey is LQMJHODAZZRHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO2.2C11H8N.Ir/c1-4-17(2,3)16(19)20-14-9-7-8-13(12-14)15-10-5-6-11-18-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-7,9-12H,4H2,1-3H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate?
iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate has a molecular weight of 768.94 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);(3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59748584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).