tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid

C76H56Ir4N12O12S4-4 — CID 157198542

IUPACtetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/4C15H10N.C5H5NO3S.2C4H4N2O3S.C3H3N3O3S.4Ir/c4*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;7-10(8,9)5-3-1-2-4-6-5;7-10(8,9)4-1-2-5-3-6-4;7-10(8,9)4-5-2-1-3-6-4;7-10(8,9)3-5-1-4-2-6-3;;;;/h4*1-6,8-11H;1-4H,(H,7,8,9);2*1-3H,(H,7,8,9);1-2H,(H,7,8,9);;;;/q4*-1;;;;;;;;
InChIKeyJTSWDWGPJVNWNF-UHFFFAOYSA-N
MW2226.49 g/mol
LogP13.69
Rot. Bonds8

About tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid

tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid (PubChem CID 157198542) has the molecular formula C76H56Ir4N12O12S4-4 and a molecular weight of 2226.49 g/mol. Its IUPAC name is tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Nametetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
PubChem CID157198542
Molecular FormulaC76H56Ir4N12O12S4-4
Molecular Weight2226.49 g/mol
Exact Mass2228.16
IUPAC Nametetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/4C15H10N.C5H5NO3S.2C4H4N2O3S.C3H3N3O3S.4Ir/c4*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;7-10(8,9)5-3-1-2-4-6-5;7-10(8,9)4-1-2-5-3-6-4;7-10(8,9)4-5-2-1-3-6-4;7-10(8,9)3-5-1-4-2-6-3;;;;/h4*1-6,8-11H;1-4H,(H,7,8,9);2*1-3H,(H,7,8,9);1-2H,(H,7,8,9);;;;/q4*-1;;;;;;;;
InChIKeyJTSWDWGPJVNWNF-UHFFFAOYSA-N
XLogP13.69
TPSA372.16 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002226.49
LogP ≤ 513.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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

Tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)
CID 158939980
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;pentakis(iridium);isoquinoline-3-sulfonic acid;2-(4-methoxybenzene-6-id-1-yl)pyridine;2-phenyl-4-propan-2-ylpyridine;2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid;1,3,5-triazine-2-sulfonic acid;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 159218848
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;2-(3-methylperoxysulfanylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;bis(pyridine-2-sulfonic acid);pyrimidine-2-sulfonic acid;bis(pyrimidine-4-sulfonic acid);1,3,5-triazine-2-sulfonic acid
CID 159433599
Iridium;3-phenylisoquinoline;pyrimidine-4-sulfonic acid
CID 58675889
8-[2-[3-[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]-5-[3-[3,5-bis[2-(10H-benzo[h][1,6]naphthyridin-10-id-8-yl)phenyl]phenyl]-2-(4-pyrimidin-2-ylbenzene-3,5-diid-1-yl)phenyl]phenyl]phenyl]-10H-benzo[h][1,6]naphthyridin-10-ide;bis(iridium(3+))
CID 153434731
Bis(4-tert-butylpyridine-2-sulfonic acid);4,6-dimethylpyrimidine-2-sulfonic acid;4,6-dimethyl-1,3,5-triazine-2-sulfonic acid;pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phenylquinoline;pyrimidine-4-sulfonic acid
CID 157181883
2-[3-[(3-deuterio-2-pyridinyl)sulfonyl]benzene-2-id-1-yl]-9-pyridin-2-yl-1H-carbazol-1-ide;2-[3-[(4-deuterio-2-pyridinyl)sulfonyl]benzene-2-id-1-yl]-9-pyridin-2-yl-1H-carbazol-1-ide;9-(3-methyl-2-pyridinyl)-2-(3-pyridin-2-ylsulfonylbenzene-2-id-1-yl)-1H-carbazol-1-ide;bis(9-(4-methyl-2-pyridinyl)-2-(3-pyridin-2-ylsulfonylbenzene-2-id-1-yl)-1H-carbazol-1-ide);9-(5-methyl-2-pyridinyl)-2-(3-pyridin-2-ylsulfonylbenzene-2-id-1-yl)-1H-carbazol-1-ide;hexakis(platinum(2+))
CID 157395233
9-(5,6-dimethyl-2-pyridinyl)-2-(3-pyridin-2-ylsulfonylbenzene-2-id-1-yl)-1H-carbazol-1-ide;9-(4-methyl-2-pyridinyl)-2-[3-[(4-methyl-2-pyridinyl)sulfonyl]benzene-2-id-1-yl]-1H-carbazol-1-ide;9-(3-methyl-2-pyridinyl)-2-(3-pyridin-2-ylsulfonylbenzene-2-id-1-yl)-1H-carbazol-1-ide;9-(4-methyl-2-pyridinyl)-2-(3-pyridin-2-ylsulfonylbenzene-2-id-1-yl)-1H-carbazol-1-ide;9-(5-methyl-2-pyridinyl)-2-(3-pyridin-2-ylsulfonylbenzene-2-id-1-yl)-1H-carbazol-1-ide;pentakis(platinum(2+))
CID 157568959
1-[3-[3-[4,6-Bis(2,5-dimethylphenyl)pyrimidin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3-[4,6-bis(2,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-4-methylpyridine;bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine);bis(2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-[3-(3,5-diphenylphenyl)phenyl]-4-methylbenzene-6-id-1-yl]pyridine;decakis(iridium);tris(3-methyl-2-phenylpyridine);pentakis(2-phenylpyridine)
CID 158705221
9-(4-tert-butyl-2-pyridinyl)-2-[3-[(4-methyl-2-pyridinyl)sulfonyl]benzene-2-id-1-yl]-1H-carbazol-1-ide;2-[3-[(4-tert-butyl-2-pyridinyl)sulfonyl]benzene-2-id-1-yl]-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;2-[2-[3-[[4-(dimethylamino)-2-pyridinyl]sulfonyl]benzene-2-id-1-yl]-1H-carbazol-1-id-9-yl]-N,N-dimethylpyridin-4-amine;N,N-dimethyl-2-[3-[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]benzene-2-id-1-yl]sulfonylpyridin-4-amine;9-(6-methyl-2-pyridinyl)-2-[3-[(4-methyl-2-pyridinyl)sulfonyl]benzene-2-id-1-yl]-1H-carbazol-1-ide;pentakis(platinum(2+))
CID 158822908
Hexakis(iridium);2-methylpyrimidine-4-sulfonic acid;pentakis(2-(phenylmethyl)pyridine);2-(2-phenylpropan-2-yl)pyridine;bis(pyridine-2-sulfonic acid);pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
CID 159063054
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(pyridine-2-sulfonic acid);quinoline-2-sulfonic acid
CID 159162593

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid?
The IUPAC name of tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid (CID 157198542) is tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid is O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid?
The InChIKey is JTSWDWGPJVNWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H10N.C5H5NO3S.2C4H4N2O3S.C3H3N3O3S.4Ir/c4*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;7-10(8,9)5-3-1-2-4-6-5;7-10(8,9)4-1-2-5-3-6-4;7-10(8,9)4-5-2-1-3-6-4;7-10(8,9)3-5-1-4-2-6-3;;;;/h4*1-6,8-11H;1-4H,(H,7,8,9);2*1-3H,(H,7,8,9);1-2H,(H,7,8,9);;;;/q4*-1;;;;;;;;.
What are the key properties of tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid?
tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid has a molecular weight of 2226.49 g/mol, XLogP of 13.69, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 157198542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).