iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid

C16H14IrN3O3S- — CID 58675822

IUPACiridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid
SMILESCc1ccnc(-c2[c-]cccc2)c1.O=S(=O)(O)c1ccncn1.[Ir]
InChIInChI=1S/C12H10N.C4H4N2O3S.Ir/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;7-10(8,9)4-1-2-5-3-6-4;/h2-5,7-9H,1H3;1-3H,(H,7,8,9);/q-1;;
InChIKeyZVNGVEFDBJPYCA-UHFFFAOYSA-N
MW520.59 g/mol
LogP2.58
Rot. Bonds2

About iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid

iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid (PubChem CID 58675822) has the molecular formula C16H14IrN3O3S- and a molecular weight of 520.59 g/mol. Its IUPAC name is iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Nameiridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid
PubChem CID58675822
Molecular FormulaC16H14IrN3O3S-
Molecular Weight520.59 g/mol
Exact Mass521.04
IUPAC Nameiridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid
SMILESCc1ccnc(-c2[c-]cccc2)c1.O=S(=O)(O)c1ccncn1.[Ir]
InChIInChI=1S/C12H10N.C4H4N2O3S.Ir/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;7-10(8,9)4-1-2-5-3-6-4;/h2-5,7-9H,1H3;1-3H,(H,7,8,9);/q-1;;
InChIKeyZVNGVEFDBJPYCA-UHFFFAOYSA-N
XLogP2.58
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 52.58
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

3-Tosylpyrrolo[1,2-c]pyrimidine
CID 11033000
2-(Methylsulfonyl)-4-(pyridin-3-yl)pyrimidine
CID 46909855
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium
CID 58675828
Iridium;2-phenylpyridine;4-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675851
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid
CID 58675853
Iridium;2-phenylpyridine;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 58675858
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-4-sulfonic acid
CID 58675862
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;iridium
CID 58675868
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium
CID 58675929
US12410160, Example 224
CID 165397446
4-Pyridin-4-ylpyrimidine-2-sulfonic acid
CID 91337284
4-Pyridin-3-ylpyrimidine-2-sulfonic acid
CID 91551563

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid?
The IUPAC name of iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid (CID 58675822) is iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid.
What is the SMILES notation for iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid?
The canonical SMILES for iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid is Cc1ccnc(-c2[c-]cccc2)c1.O=S(=O)(O)c1ccncn1.[Ir].
What is the InChIKey of iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid?
The InChIKey is ZVNGVEFDBJPYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N.C4H4N2O3S.Ir/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;7-10(8,9)4-1-2-5-3-6-4;/h2-5,7-9H,1H3;1-3H,(H,7,8,9);/q-1;;.
What are the key properties of iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid?
iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid has a molecular weight of 520.59 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).