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

C94H88Ir5N15O15S6-5 — CID 157181883

IUPACbis(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
SMILESCC(C)(C)c1ccnc(S(=O)(=O)O)c1.CC(C)(C)c1ccnc(S(=O)(=O)O)c1.CSc1c[c-]c(-c2ccccn2)cc1.Cc1cc(C)nc(S(=O)(=O)O)n1.Cc1nc(C)nc(S(=O)(=O)O)n1.O=S(=O)(O)c1ccncn1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C15H10N.C12H7N2.C12H10NS.2C11H8N.2C9H13NO3S.C6H8N2O3S.C5H7N3O3S.C4H4N2O3S.5Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-9(2,3)7-4-5-10-8(6-7)14(11,12)13;1-4-3-5(2)8-6(7-4)12(9,10)11;1-3-6-4(2)8-5(7-3)12(9,10)11;7-10(8,9)4-1-2-5-3-6-4;;;;;/h1-6,8-11H;2-4,6-9H;2-5,7-9H,1H3;2*1-6,8-9H;2*4-6H,1-3H3,(H,11,12,13);3H,1-2H3,(H,9,10,11);1-2H3,(H,9,10,11);1-3H,(H,7,8,9);;;;;/q5*-1;;;;;;;;;;
InChIKeyPQGYWBDKFDPTSV-UHFFFAOYSA-N
MW2821.31 g/mol
LogP18.21
Rot. Bonds11

About 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

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 (PubChem CID 157181883) has the molecular formula C94H88Ir5N15O15S6-5 and a molecular weight of 2821.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID157181883
Molecular FormulaC94H88Ir5N15O15S6-5
Molecular Weight2821.31 g/mol
Exact Mass2823.31
IUPAC Namebis(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
SMILESCC(C)(C)c1ccnc(S(=O)(=O)O)c1.CC(C)(C)c1ccnc(S(=O)(=O)O)c1.CSc1c[c-]c(-c2ccccn2)cc1.Cc1cc(C)nc(S(=O)(=O)O)n1.Cc1nc(C)nc(S(=O)(=O)O)n1.O=S(=O)(O)c1ccncn1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C15H10N.C12H7N2.C12H10NS.2C11H8N.2C9H13NO3S.C6H8N2O3S.C5H7N3O3S.C4H4N2O3S.5Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-9(2,3)7-4-5-10-8(6-7)14(11,12)13;1-4-3-5(2)8-6(7-4)12(9,10)11;1-3-6-4(2)8-5(7-3)12(9,10)11;7-10(8,9)4-1-2-5-3-6-4;;;;;/h1-6,8-11H;2-4,6-9H;2-5,7-9H,1H3;2*1-6,8-9H;2*4-6H,1-3H3,(H,11,12,13);3H,1-2H3,(H,9,10,11);1-2H3,(H,9,10,11);1-3H,(H,7,8,9);;;;;/q5*-1;;;;;;;;;;
InChIKeyPQGYWBDKFDPTSV-UHFFFAOYSA-N
XLogP18.21
TPSA456.67 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002821.31
LogP ≤ 518.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
9-(4-methyl-2-pyridinyl)-2-[3-[(5-methyl-2-pyridinyl)sulfonyl]benzene-2-id-1-yl]-1H-carbazol-1-ide;9-(4-methyl-2-pyridinyl)-2-[3-[(6-methyl-2-pyridinyl)sulfonyl]benzene-2-id-1-yl]-1H-carbazol-1-ide;9-(4-methyl-2-pyridinyl)-2-[3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]benzene-2-id-1-yl]-1H-carbazol-1-ide;9-(4-methyl-2-pyridinyl)-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]sulfonyl]benzene-2-id-1-yl]-1H-carbazol-1-ide;tetrakis(platinum(2+))
CID 162088818
2,7-bis[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)sulfonyl]-9-pyrimidin-2-yl-1,8-dihydrocarbazole-1,8-diide;bis(platinum(2+))
CID 145761057
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-(Benzenesulfonyl)-6-carbazol-9-yl-2-pyridinyl]carbazole;9-[3-[6-(benzenesulfonyl)-2-pyridinyl]-5-carbazol-9-ylphenyl]carbazole;3-[6-(benzenesulfonyl)-3-pyridinyl]-9-phenylcarbazole;9-[3-[6-(benzenesulfonyl)-2-pyridinyl]phenyl]carbazole;10-[3-[6-(benzenesulfonyl)-2-pyridinyl]phenyl]-9,9-dimethylacridine
CID 157269764
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-(Benzenesulfonyl)-3-methyl-2-pyridinyl]carbazole;9-[6-(benzenesulfonyl)-4-methyl-3-pyridinyl]carbazole;10-[6-(benzenesulfonyl)-2-methyl-3-pyridinyl]-9,9-dimethylacridine;9,9-dimethyl-10-(2-methyl-4-pyridin-4-ylsulfonylphenyl)acridine;9-(2-methyl-4-pyridin-2-ylsulfonylphenyl)carbazole;9-(2-methyl-4-pyridin-3-ylsulfonylphenyl)carbazole;9-(2-methyl-4-pyridin-4-ylsulfonylphenyl)carbazole
CID 157493313
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[(4-methyl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-1H-carbazol-1-ide;2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]benzene-2-id-1-yl]-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;2-[2-[3-[[4-(dimethylamino)-2-pyridinyl]sulfanyl]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]sulfanylpyridin-4-amine;tetrakis(platinum(2+))
CID 157759945
2-(4-tert-butylbenzene-6-id-1-yl)quinazoline;2-(1,2-diphenylethenyl)pyridine;4-(1,2-diphenylethenyl)quinazoline;pentakis(iridium);2-phenylquinazoline;tris(4-phenylquinazoline);4-(2H-thiophen-2-id-3-yl)quinazoline
CID 158041757

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccnc(S(=O)(=O)O)c1.CC(C)(C)c1ccnc(S(=O)(=O)O)c1.CSc1c[c-]c(-c2ccccn2)cc1.Cc1cc(C)nc(S(=O)(=O)O)n1.Cc1nc(C)nc(S(=O)(=O)O)n1.O=S(=O)(O)c1ccncn1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is PQGYWBDKFDPTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C12H7N2.C12H10NS.2C11H8N.2C9H13NO3S.C6H8N2O3S.C5H7N3O3S.C4H4N2O3S.5Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-9(2,3)7-4-5-10-8(6-7)14(11,12)13;1-4-3-5(2)8-6(7-4)12(9,10)11;1-3-6-4(2)8-5(7-3)12(9,10)11;7-10(8,9)4-1-2-5-3-6-4;;;;;/h1-6,8-11H;2-4,6-9H;2-5,7-9H,1H3;2*1-6,8-9H;2*4-6H,1-3H3,(H,11,12,13);3H,1-2H3,(H,9,10,11);1-2H3,(H,9,10,11);1-3H,(H,7,8,9);;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2821.31 g/mol, XLogP of 18.21, 11 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157181883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).