iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid

C19H14IrN3O3S- — CID 58675889

IUPACiridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C4H4N2O3S.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-11H;1-3H,(H,7,8,9);/q-1;;
InChIKeyAXWMLVJGOKKCER-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.42
Rot. Bonds2

About iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid

iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid (PubChem CID 58675889) has the molecular formula C19H14IrN3O3S- and a molecular weight of 556.62 g/mol. Its IUPAC name is iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Nameiridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid
PubChem CID58675889
Molecular FormulaC19H14IrN3O3S-
Molecular Weight556.62 g/mol
Exact Mass557.04
IUPAC Nameiridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C4H4N2O3S.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-11H;1-3H,(H,7,8,9);/q-1;;
InChIKeyAXWMLVJGOKKCER-UHFFFAOYSA-N
XLogP3.42
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-4-sulfonic acid
CID 58675862
1-[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937
Iridium;2-phenylpyridine;quinoline-2-sulfonic acid
CID 57752175
Iridium;2-phenylpyridine;quinoline-2-sulfinic acid
CID 57752180
(2R)-2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid
CID 58172474
Iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid
CID 58675822
Iridium;2-(phenylmethyl)pyridine;pyrimidine-2-sulfonic acid
CID 58675832
Iridium;3-phenylisoquinoline;pyrimidine-2-sulfonic acid
CID 58675842
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-4-sulfonic acid
CID 58675854
Iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid
CID 58675860
Iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid
CID 58675873
Iridium;2-phenylquinoline;pyrimidine-2-sulfonic acid
CID 58675888

Frequently Asked Questions

What is the IUPAC name of iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid?
The IUPAC name of iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid (CID 58675889) is iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid.
What is the SMILES notation for iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid?
The canonical SMILES for iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid is O=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid?
The InChIKey is AXWMLVJGOKKCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C4H4N2O3S.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-11H;1-3H,(H,7,8,9);/q-1;;.
What are the key properties of iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid?
iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid has a molecular weight of 556.62 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).