iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid

C19H14IrN3O3S- — CID 58675918

IUPACiridium;2-phenylquinoline;pyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C4H4N2O3S.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)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;;
InChIKeyUCSUQEPRCQSJBV-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.42
Rot. Bonds2

About iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid

iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid (PubChem CID 58675918) has the molecular formula C19H14IrN3O3S- and a molecular weight of 556.62 g/mol. Its IUPAC name is iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Nameiridium;2-phenylquinoline;pyrimidine-4-sulfonic acid
PubChem CID58675918
Molecular FormulaC19H14IrN3O3S-
Molecular Weight556.62 g/mol
Exact Mass557.04
IUPAC Nameiridium;2-phenylquinoline;pyrimidine-4-sulfonic acid
SMILESO=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C15H10N.C4H4N2O3S.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)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;;
InChIKeyUCSUQEPRCQSJBV-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

1-(Benzenesulfonyl)-4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]quinoline
CID 90469319
17-(Benzenesulfonyl)-7,9,15,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 387556
4-[1-(2,4-Difluorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737104
4-[1-(4-Iodophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737111
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyrimidine-4-sulfonic acid
CID 58675862
3-Methyl-4-[3-(6-methylsulfonylpyrimidin-4-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 68877485
3-(2-Chloro-5-fluoro-4-pyrimidinyl)-1-(phenylsulfonyl)-1h-indole
CID 87931004
2-[1-(3-Fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline
CID 141482236
1-(Benzenesulfonyl)-3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]indole
CID 145444026
1-(Benzenesulfonyl)-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]indole
CID 145444275
1-(Benzenesulfonyl)-3-[2-chloro-5-(2-fluoroethyl)pyrimidin-4-yl]indole
CID 145444287
4-[1-(Benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-amine
CID 146240048

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid?
The IUPAC name of iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid (CID 58675918) is iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid.
What is the SMILES notation for iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid?
The canonical SMILES for iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid is O=S(=O)(O)c1ccncn1.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of iridium;2-phenylquinoline;pyrimidine-4-sulfonic acid?
The InChIKey is UCSUQEPRCQSJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C4H4N2O3S.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)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;2-phenylquinoline;pyrimidine-4-sulfonic acid?
iridium;2-phenylquinoline;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;2-phenylquinoline;pyrimidine-4-sulfonic acid is sourced from PubChem (CID 58675918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).