iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid

C16H15IrN4O3S- — CID 58675857

IUPACiridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid
SMILESCc1cc[c-]c(Cc2ccccn2)c1.O=S(=O)(O)c1ncncn1.[Ir]
InChIInChI=1S/C13H12N.C3H3N3O3S.Ir/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14-13;7-10(8,9)3-5-1-4-2-6-3;/h2-5,7-9H,10H2,1H3;1-2H,(H,7,8,9);/q-1;;
InChIKeyPHBUMAPSHBPJSW-UHFFFAOYSA-N
MW535.61 g/mol
LogP1.90
Rot. Bonds3

About iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid

iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid (PubChem CID 58675857) has the molecular formula C16H15IrN4O3S- and a molecular weight of 535.61 g/mol. Its IUPAC name is iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Nameiridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid
PubChem CID58675857
Molecular FormulaC16H15IrN4O3S-
Molecular Weight535.61 g/mol
Exact Mass536.05
IUPAC Nameiridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid
SMILESCc1cc[c-]c(Cc2ccccn2)c1.O=S(=O)(O)c1ncncn1.[Ir]
InChIInChI=1S/C13H12N.C3H3N3O3S.Ir/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14-13;7-10(8,9)3-5-1-4-2-6-3;/h2-5,7-9H,10H2,1H3;1-2H,(H,7,8,9);/q-1;;
InChIKeyPHBUMAPSHBPJSW-UHFFFAOYSA-N
XLogP1.90
TPSA105.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 51.90
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-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid?
The IUPAC name of iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid (CID 58675857) is iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid is Cc1cc[c-]c(Cc2ccccn2)c1.O=S(=O)(O)c1ncncn1.[Ir].
What is the InChIKey of iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid?
The InChIKey is PHBUMAPSHBPJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N.C3H3N3O3S.Ir/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14-13;7-10(8,9)3-5-1-4-2-6-3;/h2-5,7-9H,10H2,1H3;1-2H,(H,7,8,9);/q-1;;.
What are the key properties of iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid?
iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid has a molecular weight of 535.61 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 58675857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).