iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid

C20H16IrN3O4S- — CID 58675847

IUPACiridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid
SMILESCOc1c[c-]c(-c2ccccn2)cc1.O=S(=O)(O)c1ncc2ccccc2n1.[Ir]
InChIInChI=1S/C12H10NO.C8H6N2O3S.Ir/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;11-14(12,13)8-9-5-6-3-1-2-4-7(6)10-8;/h2-5,7-9H,1H3;1-5H,(H,11,12,13);/q-1;;
InChIKeyHCZMUNPINUCHJH-UHFFFAOYSA-N
MW586.65 g/mol
LogP3.43
Rot. Bonds3

About iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid

iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid (PubChem CID 58675847) has the molecular formula C20H16IrN3O4S- and a molecular weight of 586.65 g/mol. Its IUPAC name is iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid.

Molecular Properties

Compound Nameiridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid
PubChem CID58675847
Molecular FormulaC20H16IrN3O4S-
Molecular Weight586.65 g/mol
Exact Mass587.05
IUPAC Nameiridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid
SMILESCOc1c[c-]c(-c2ccccn2)cc1.O=S(=O)(O)c1ncc2ccccc2n1.[Ir]
InChIInChI=1S/C12H10NO.C8H6N2O3S.Ir/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;11-14(12,13)8-9-5-6-3-1-2-4-7(6)10-8;/h2-5,7-9H,1H3;1-5H,(H,11,12,13);/q-1;;
InChIKeyHCZMUNPINUCHJH-UHFFFAOYSA-N
XLogP3.43
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 53.43
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-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid?
The IUPAC name of iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid (CID 58675847) is iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid.
What is the SMILES notation for iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid?
The canonical SMILES for iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid is COc1c[c-]c(-c2ccccn2)cc1.O=S(=O)(O)c1ncc2ccccc2n1.[Ir].
What is the InChIKey of iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid?
The InChIKey is HCZMUNPINUCHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10NO.C8H6N2O3S.Ir/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;11-14(12,13)8-9-5-6-3-1-2-4-7(6)10-8;/h2-5,7-9H,1H3;1-5H,(H,11,12,13);/q-1;;.
What are the key properties of iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid?
iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid has a molecular weight of 586.65 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid is sourced from PubChem (CID 58675847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).