iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid

C17H13IrN4O4S- — CID 58675876

IUPACiridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ncn1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C12H7N2.C5H6N2O4S.Ir/c1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-11-4-2-5(7-3-6-4)12(8,9)10;/h2-4,6-9H;2-3H,1H3,(H,8,9,10);/q-1;;
InChIKeyOOZWUNGXMNENRE-UHFFFAOYSA-N
MW561.60 g/mol
LogP2.83
Rot. Bonds3

About iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid

iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid (PubChem CID 58675876) has the molecular formula C17H13IrN4O4S- and a molecular weight of 561.60 g/mol. Its IUPAC name is iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid.

Molecular Properties

Compound Nameiridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid
PubChem CID58675876
Molecular FormulaC17H13IrN4O4S-
Molecular Weight561.60 g/mol
Exact Mass562.03
IUPAC Nameiridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ncn1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C12H7N2.C5H6N2O4S.Ir/c1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-11-4-2-5(7-3-6-4)12(8,9)10;/h2-4,6-9H;2-3H,1H3,(H,8,9,10);/q-1;;
InChIKeyOOZWUNGXMNENRE-UHFFFAOYSA-N
XLogP2.83
TPSA106.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid?
The IUPAC name of iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid (CID 58675876) is iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid.
What is the SMILES notation for iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid?
The canonical SMILES for iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid is COc1cc(S(=O)(=O)O)ncn1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].
What is the InChIKey of iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid?
The InChIKey is OOZWUNGXMNENRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N2.C5H6N2O4S.Ir/c1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-11-4-2-5(7-3-6-4)12(8,9)10;/h2-4,6-9H;2-3H,1H3,(H,8,9,10);/q-1;;.
What are the key properties of iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid?
iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid has a molecular weight of 561.60 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine;6-methoxypyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).