iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)

C45H30IrN3O6S3 — CID 59270970

IUPACiridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)
SMILESCOC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.COC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.COC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/3C15H10NO2S.Ir/c3*1-18-15(17)11-6-7-12(16-9-11)14-8-10-4-2-3-5-13(10)19-14;/h3*2-7,9H,1H3;/q3*-1;+3
InChIKeyYGUMXNQJOPQJQM-UHFFFAOYSA-N
MW997.17 g/mol
LogP10.65
Rot. Bonds6

About iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)

iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate) (PubChem CID 59270970) has the molecular formula C45H30IrN3O6S3 and a molecular weight of 997.17 g/mol. Its IUPAC name is iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate).

Molecular Properties

Compound Nameiridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)
PubChem CID59270970
Molecular FormulaC45H30IrN3O6S3
Molecular Weight997.17 g/mol
Exact Mass997.09
IUPAC Nameiridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)
SMILESCOC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.COC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.COC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3]
InChIInChI=1S/3C15H10NO2S.Ir/c3*1-18-15(17)11-6-7-12(16-9-11)14-8-10-4-2-3-5-13(10)19-14;/h3*2-7,9H,1H3;/q3*-1;+3
InChIKeyYGUMXNQJOPQJQM-UHFFFAOYSA-N
XLogP10.65
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.17
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)?
The IUPAC name of iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate) (CID 59270970) is iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate).
What is the SMILES notation for iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)?
The canonical SMILES for iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate) is COC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.COC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.COC(=O)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)?
The InChIKey is YGUMXNQJOPQJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H10NO2S.Ir/c3*1-18-15(17)11-6-7-12(16-9-11)14-8-10-4-2-3-5-13(10)19-14;/h3*2-7,9H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate)?
iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate) has a molecular weight of 997.17 g/mol, XLogP of 10.65, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(methyl 6-(3H-1-benzothiophen-3-id-2-yl)pyridine-3-carboxylate) is sourced from PubChem (CID 59270970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).