iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid

C16H9IrN6O3S- — CID 58675843

IUPACiridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ncncn1.[C-]#[N+]c1cc(C#N)[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C13H6N3.C3H3N3O3S.Ir/c1-15-12-7-10(9-14)6-11(8-12)13-4-2-3-5-16-13;7-10(8,9)3-5-1-4-2-6-3;/h2-5,7-8H;1-2H,(H,7,8,9);/q-1;;
InChIKeyKAHZXFCKUYEDOD-UHFFFAOYSA-N
MW557.57 g/mol
LogP2.09
Rot. Bonds2

About iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid

iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid (PubChem CID 58675843) has the molecular formula C16H9IrN6O3S- and a molecular weight of 557.57 g/mol. Its IUPAC name is iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Nameiridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid
PubChem CID58675843
Molecular FormulaC16H9IrN6O3S-
Molecular Weight557.57 g/mol
Exact Mass558.01
IUPAC Nameiridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ncncn1.[C-]#[N+]c1cc(C#N)[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C13H6N3.C3H3N3O3S.Ir/c1-15-12-7-10(9-14)6-11(8-12)13-4-2-3-5-16-13;7-10(8,9)3-5-1-4-2-6-3;/h2-5,7-8H;1-2H,(H,7,8,9);/q-1;;
InChIKeyKAHZXFCKUYEDOD-UHFFFAOYSA-N
XLogP2.09
TPSA134.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid?
The IUPAC name of iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid (CID 58675843) is iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid is O=S(=O)(O)c1ncncn1.[C-]#[N+]c1cc(C#N)[c-]c(-c2ccccn2)c1.[Ir].
What is the InChIKey of iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid?
The InChIKey is KAHZXFCKUYEDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N3.C3H3N3O3S.Ir/c1-15-12-7-10(9-14)6-11(8-12)13-4-2-3-5-16-13;7-10(8,9)3-5-1-4-2-6-3;/h2-5,7-8H;1-2H,(H,7,8,9);/q-1;;.
What are the key properties of iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid?
iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid has a molecular weight of 557.57 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 58675843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).