iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid

C16H14IrN3O3S2- — CID 58675873

IUPACiridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid
SMILESCSc1c[c-]c(-c2ccccn2)cc1.O=S(=O)(O)c1ccncn1.[Ir]
InChIInChI=1S/C12H10NS.C4H4N2O3S.Ir/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;7-10(8,9)4-1-2-5-3-6-4;/h2-5,7-9H,1H3;1-3H,(H,7,8,9);/q-1;;
InChIKeyNOVZZFGBUDRTGZ-UHFFFAOYSA-N
MW552.66 g/mol
LogP2.99
Rot. Bonds3

About iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid

iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid (PubChem CID 58675873) has the molecular formula C16H14IrN3O3S2- and a molecular weight of 552.66 g/mol. Its IUPAC name is iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Nameiridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid
PubChem CID58675873
Molecular FormulaC16H14IrN3O3S2-
Molecular Weight552.66 g/mol
Exact Mass553.01
IUPAC Nameiridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid
SMILESCSc1c[c-]c(-c2ccccn2)cc1.O=S(=O)(O)c1ccncn1.[Ir]
InChIInChI=1S/C12H10NS.C4H4N2O3S.Ir/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;7-10(8,9)4-1-2-5-3-6-4;/h2-5,7-9H,1H3;1-3H,(H,7,8,9);/q-1;;
InChIKeyNOVZZFGBUDRTGZ-UHFFFAOYSA-N
XLogP2.99
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 52.99
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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Related Compounds

Methyl [6-(phenylsulfanyl)-2-(4-pyridinyl)-4-pyrimidinyl]methyl sulfone
CID 4301953
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;iridium
CID 58675828
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-2-sulfonic acid
CID 58675853
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;iridium;1,3,5-triazine-2-sulfonic acid
CID 58675908
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium
CID 58675929
Pyrido[3',2':4,5]thieno[3,2-d]pyrimidinone
CID 129794445
Iridium;4-methyl-2-phenylpyridine;pyrimidine-4-sulfonic acid
CID 58675822
Iridium;2-(phenylmethyl)pyridine;pyrimidine-2-sulfonic acid
CID 58675832
Iridium;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;1,3,5-triazine-2-sulfonic acid
CID 58675843
4-(Dimethylamino)pyridine-2-sulfonic acid;iridium;2-phenylpyridine
CID 58675845

Frequently Asked Questions

What is the IUPAC name of iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid?
The IUPAC name of iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid (CID 58675873) is iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid.
What is the SMILES notation for iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid?
The canonical SMILES for iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid is CSc1c[c-]c(-c2ccccn2)cc1.O=S(=O)(O)c1ccncn1.[Ir].
What is the InChIKey of iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid?
The InChIKey is NOVZZFGBUDRTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10NS.C4H4N2O3S.Ir/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;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;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid?
iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid has a molecular weight of 552.66 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).