iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid

C16H14IrN3O3S- — CID 58675860

IUPACiridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1Cc1ccccn1
InChIInChI=1S/C12H10N.C4H4N2O3S.Ir/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-9H,10H2;1-3H,(H,7,8,9);/q-1;;
InChIKeyLKJBRNFSXVDRQY-UHFFFAOYSA-N
MW520.59 g/mol
LogP2.19
Rot. Bonds3

About iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid

iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid (PubChem CID 58675860) has the molecular formula C16H14IrN3O3S- and a molecular weight of 520.59 g/mol. Its IUPAC name is iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Nameiridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid
PubChem CID58675860
Molecular FormulaC16H14IrN3O3S-
Molecular Weight520.59 g/mol
Exact Mass521.04
IUPAC Nameiridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1Cc1ccccn1
InChIInChI=1S/C12H10N.C4H4N2O3S.Ir/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-9H,10H2;1-3H,(H,7,8,9);/q-1;;
InChIKeyLKJBRNFSXVDRQY-UHFFFAOYSA-N
XLogP2.19
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 52.19
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;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;6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid;iridium
CID 58675929
12-(Pyridine-3-sulfonyl)-4,6,12-triazatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene
CID 91625040
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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyrimidine-2-sulfonic acid
CID 58675855
Iridium;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;1,3,5-triazine-2-sulfonic acid
CID 58675857

Frequently Asked Questions

What is the IUPAC name of iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid?
The IUPAC name of iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid (CID 58675860) is iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid.
What is the SMILES notation for iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid?
The canonical SMILES for iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid is O=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1Cc1ccccn1.
What is the InChIKey of iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid?
The InChIKey is LKJBRNFSXVDRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N.C4H4N2O3S.Ir/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;7-10(8,9)4-1-2-5-3-6-4;/h1-6,8-9H,10H2;1-3H,(H,7,8,9);/q-1;;.
What are the key properties of iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid?
iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid has a molecular weight of 520.59 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(phenylmethyl)pyridine;pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).