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

C100H91Ir6N17O18S6-6 — CID 159063054

IUPAChexakis(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
SMILESCC(C)(c1[c-]cccc1)c1ccccn1.Cc1nccc(S(=O)(=O)O)n1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1
InChIInChI=1S/C14H14N.5C12H10N.C5H6N2O3S.2C5H5NO3S.2C4H4N2O3S.C3H3N3O3S.6Ir/c1-14(2,12-8-4-3-5-9-12)13-10-6-7-11-15-13;5*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-4-6-3-2-5(7-4)11(8,9)10;2*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;;;;;;/h3-8,10-11H,1-2H3;5*1-6,8-9H,10H2;2-3H,1H3,(H,8,9,10);2*1-4H,(H,7,8,9);2*1-3H,(H,7,8,9);1-2H,(H,7,8,9);;;;;;/q6*-1;;;;;;;;;;;;
InChIKeyVZJYTDXHKMWDEY-UHFFFAOYSA-N
MW3164.63 g/mol
LogP14.81
Rot. Bonds18

About 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

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 (PubChem CID 159063054) has the molecular formula C100H91Ir6N17O18S6-6 and a molecular weight of 3164.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexakis(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
PubChem CID159063054
Molecular FormulaC100H91Ir6N17O18S6-6
Molecular Weight3164.63 g/mol
Exact Mass3167.29
IUPAC Namehexakis(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
SMILESCC(C)(c1[c-]cccc1)c1ccccn1.Cc1nccc(S(=O)(=O)O)n1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1
InChIInChI=1S/C14H14N.5C12H10N.C5H6N2O3S.2C5H5NO3S.2C4H4N2O3S.C3H3N3O3S.6Ir/c1-14(2,12-8-4-3-5-9-12)13-10-6-7-11-15-13;5*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-4-6-3-2-5(7-4)11(8,9)10;2*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;;;;;;/h3-8,10-11H,1-2H3;5*1-6,8-9H,10H2;2-3H,1H3,(H,8,9,10);2*1-4H,(H,7,8,9);2*1-3H,(H,7,8,9);1-2H,(H,7,8,9);;;;;;/q6*-1;;;;;;;;;;;;
InChIKeyVZJYTDXHKMWDEY-UHFFFAOYSA-N
XLogP14.81
TPSA545.35 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003164.63
LogP ≤ 514.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
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
Bis(4-tert-butyl-2-methylidene-1,3-dihydrothieno[3,4-c]pyridine 2-oxide);6-tert-butyl-2-methylidene-1,3-dihydrothieno[3,4-c]pyridine 2-oxide;bis(7-tert-butyl-1-methylidene-2,3-dihydrothieno[2,3-c]pyridine 1-oxide);bis(4-tert-butyl-5-methylidene-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide);bis(4-tert-butyl-6-methylidene-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide);(2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-lambda6-sulfane;(2-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-lambda6-sulfane;(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-lambda6-sulfane;(2-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-lambda6-sulfane;(4-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-lambda6-sulfane;(4-tert-butylpyrimidin-5-yl)-imino-methyl-oxo-lambda6-sulfane;(6-tert-butylpyrimidin-4-yl)-imino-methyl-oxo-lambda6-sulfane
CID 159202568
9-(4-tert-butyl-2-pyridinyl)-2-[3-[(3-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 159432483
(1R)-5-tert-butyl-1-imino-2,3-dihydrothieno[2,3-c]pyridine 1-oxide;tris((1S)-5-tert-butyl-1-imino-2,3-dihydrothieno[2,3-c]pyridine 1-oxide);(1R)-7-tert-butyl-1-imino-2,3-dihydrothieno[2,3-c]pyridine 1-oxide;(2R)-4-tert-butyl-2-imino-1,3-dihydrothieno[3,4-c]pyridine 2-oxide;(2R)-6-tert-butyl-2-imino-1,3-dihydrothieno[3,4-c]pyridine 2-oxide;(2S)-6-tert-butyl-2-imino-1,3-dihydrothieno[3,4-c]pyridine 2-oxide;bis((5R)-2-tert-butyl-5-imino-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide);(5S)-2-tert-butyl-5-imino-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide;(5R)-4-tert-butyl-5-imino-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide;(5S)-4-tert-butyl-5-imino-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide;(6R)-2-tert-butyl-6-imino-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide;(6S)-2-tert-butyl-6-imino-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide;(6S)-4-tert-butyl-6-imino-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide
CID 159559716
2,3-Dihydro-[1,2]thiazolo[4,5-b]pyrazine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[4,5-b]pyridine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[5,4-b]pyridine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[4,5-c]pyridine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[5,4-c]pyridine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[4,5-d]pyrimidine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[5,4-d]pyrimidine 1,1-dioxide
CID 160040876
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);tetrakis(2-phenylpyridine);bis(pyridine-2-sulfonic acid);pyrimidine-2-sulfonic acid;bis(pyrimidine-4-sulfonic acid);1,3,5-triazine-2-sulfonic acid
CID 160072824
CID 160700704
CID 160700704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1[c-]cccc1)c1ccccn1.Cc1nccc(S(=O)(=O)O)n1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.
What is the InChIKey of 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?
The InChIKey is VZJYTDXHKMWDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N.5C12H10N.C5H6N2O3S.2C5H5NO3S.2C4H4N2O3S.C3H3N3O3S.6Ir/c1-14(2,12-8-4-3-5-9-12)13-10-6-7-11-15-13;5*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;1-4-6-3-2-5(7-4)11(8,9)10;2*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;;;;;;/h3-8,10-11H,1-2H3;5*1-6,8-9H,10H2;2-3H,1H3,(H,8,9,10);2*1-4H,(H,7,8,9);2*1-3H,(H,7,8,9);1-2H,(H,7,8,9);;;;;;/q6*-1;;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3164.63 g/mol, XLogP of 14.81, 18 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159063054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).