bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)

C71H84Ir2N4O6 — CID 173242652

IUPACbis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)
SMILESC=CCCCC([O-])CC(C)[O-].C=CCCCC([O-])CC(C)[O-].C=CCCCC([O-])CC(C)[O-].[Ir+3].[Ir+3].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/4C11H9N.3C9H16O2.2Ir/c4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-3-4-5-6-9(11)7-8(2)10;;/h4*1-9H;3*3,8-9H,1,4-7H2,2H3;;/q;;;;3*-2;2*+3
InChIKeyPBVDMJJZWUFNKL-UHFFFAOYSA-N
MW1473.91 g/mol
LogP11.62
Rot. Bonds22

About bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)

bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine) (PubChem CID 173242652) has the molecular formula C71H84Ir2N4O6 and a molecular weight of 1473.91 g/mol. Its IUPAC name is bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine).

Molecular Properties

Compound Namebis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)
PubChem CID173242652
Molecular FormulaC71H84Ir2N4O6
Molecular Weight1473.91 g/mol
Exact Mass1474.56
IUPAC Namebis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)
SMILESC=CCCCC([O-])CC(C)[O-].C=CCCCC([O-])CC(C)[O-].C=CCCCC([O-])CC(C)[O-].[Ir+3].[Ir+3].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/4C11H9N.3C9H16O2.2Ir/c4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-3-4-5-6-9(11)7-8(2)10;;/h4*1-9H;3*3,8-9H,1,4-7H2,2H3;;/q;;;;3*-2;2*+3
InChIKeyPBVDMJJZWUFNKL-UHFFFAOYSA-N
XLogP11.62
TPSA189.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.91
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)?
The IUPAC name of bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine) (CID 173242652) is bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine).
What is the SMILES notation for bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)?
The canonical SMILES for bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine) is C=CCCCC([O-])CC(C)[O-].C=CCCCC([O-])CC(C)[O-].C=CCCCC([O-])CC(C)[O-].[Ir+3].[Ir+3].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)?
The InChIKey is PBVDMJJZWUFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H9N.3C9H16O2.2Ir/c4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-3-4-5-6-9(11)7-8(2)10;;/h4*1-9H;3*3,8-9H,1,4-7H2,2H3;;/q;;;;3*-2;2*+3.
What are the key properties of bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine)?
bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine) has a molecular weight of 1473.91 g/mol, XLogP of 11.62, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium(3+));tris(non-8-ene-2,4-diolate);tetrakis(2-phenylpyridine) is sourced from PubChem (CID 173242652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).