2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)

C105H87F5Ir6N10O17-6 — CID 160570689

IUPAC2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C(F)(F)F)c[c-]c1-c1cccc[n+]1[O-].Cc1oc(-c2[c-]ccc3ccccc23)[n+]([O-])c1C.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[O-][n+]1ccccc1-c1[c-]cc(F)cc1F.[O-][n+]1ccccc1-c1[c-]cccc1.[O-][n+]1ccccc1C1=[C-]C=CC=CC1.[O-][n+]1ccn(-c2ccccc2)c1-c1[c-]cccc1
InChIInChI=1S/C15H11N2O.C15H12NO2.C13H9F3NO.C12H10NO.C11H6F2NO.C11H8NO.3C6H5NO2.2C5H8O2.6Ir/c18-17-12-11-16(14-9-5-2-6-10-14)15(17)13-7-3-1-4-8-13;1-10-11(2)18-15(16(10)17)14-9-5-7-12-6-3-4-8-13(12)14;1-9-8-10(13(14,15)16)5-6-11(9)12-4-2-3-7-17(12)18;14-13-10-6-5-9-12(13)11-7-3-1-2-4-8-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14(11)15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-7,9-12H;3-8H,1-2H3;2-5,7-8H,1H3;1-6,9-10H,7H2;1-4,6-7H;1-6,8-9H;3*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;
InChIKeyVJBNNZNEQXVZPV-UHFFFAOYSA-N
MW3009.20 g/mol
LogP19.12
Rot. Bonds12

About 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)

2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid) (PubChem CID 160570689) has the molecular formula C105H87F5Ir6N10O17-6 and a molecular weight of 3009.20 g/mol. Its IUPAC name is 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid).

Molecular Properties

Compound Name2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)
PubChem CID160570689
Molecular FormulaC105H87F5Ir6N10O17-6
Molecular Weight3009.20 g/mol
Exact Mass3012.40
IUPAC Name2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C(F)(F)F)c[c-]c1-c1cccc[n+]1[O-].Cc1oc(-c2[c-]ccc3ccccc23)[n+]([O-])c1C.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[O-][n+]1ccccc1-c1[c-]cc(F)cc1F.[O-][n+]1ccccc1-c1[c-]cccc1.[O-][n+]1ccccc1C1=[C-]C=CC=CC1.[O-][n+]1ccn(-c2ccccc2)c1-c1[c-]cccc1
InChIInChI=1S/C15H11N2O.C15H12NO2.C13H9F3NO.C12H10NO.C11H6F2NO.C11H8NO.3C6H5NO2.2C5H8O2.6Ir/c18-17-12-11-16(14-9-5-2-6-10-14)15(17)13-7-3-1-4-8-13;1-10-11(2)18-15(16(10)17)14-9-5-7-12-6-3-4-8-13(12)14;1-9-8-10(13(14,15)16)5-6-11(9)12-4-2-3-7-17(12)18;14-13-10-6-5-9-12(13)11-7-3-1-2-4-8-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14(11)15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-7,9-12H;3-8H,1-2H3;2-5,7-8H,1H3;1-6,9-10H,7H2;1-4,6-7H;1-6,8-9H;3*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;
InChIKeyVJBNNZNEQXVZPV-UHFFFAOYSA-N
XLogP19.12
TPSA404.88 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003009.20
LogP ≤ 519.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-(1H-azulen-1-id-2-yl)pyridine;2-(2H-azulen-2-id-1-yl)pyridine;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium);4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;tetrakis(4-hydroxypent-3-en-2-one);octakis(iridium);2-(methyliminomethyl)phenol;osmium(1+);1-oxido-3-phenyl-2-phenylimidazol-1-ium;bis(1-oxido-2-phenylpyridin-1-ium);platinum;tris(pyridine-2-carboxylic acid)
CID 157862744
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(4,5-diphenyl-1,3-oxazol-2-yl)phenol;bis(4-hydroxypent-3-en-2-one);pentakis(palladium);2-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenol;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenylquinoline;pyridine-2-carboxylic acid
CID 157243185
tris(2-(1,3-benzoxazol-3-id-2-ylidenemethyl)-1,3-benzoxazole);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tetrakis(iridium);1-methyl-2-[(1-methylbenzimidazol-3-id-2-ylidene)methyl]benzimidazole;2-(3H-naphthalen-3-id-2-yl)quinoline;1-phenylisoquinoline;3-phenylisoquinoline
CID 157561521
10H-benzo[h]quinolin-10-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);2-phenyl-1,3-benzoxazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ylium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 157959213
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(4,5-diphenyl-1,3-oxazol-2-yl)phenol;bis(4-hydroxypent-3-en-2-one);2-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenol;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenylquinoline;pyridine-2-carboxylic acid;pentakis(rhodium)
CID 159399479
2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;2-(1-ethyl-4H-imidazol-4-id-5-yl)pyridine;4-hydroxypent-3-en-2-one;pentakis(iridium);osmium(1+);1-oxido-3-phenyl-2-phenylimidazol-1-ium;bis(1-oxido-2-phenylpyridin-1-ium);palladium;2-(1-phenyl-3H-pyrrol-3-id-2-yl)pyridine;bis(pyridine-2-carboxylic acid)
CID 161118923
2-(4-Fluorobenzene-6-id-1-yl)pyridine;4-fluoro-2-phenylpyridine;pentakis(iridium);tris(isoquinoline-1-carboxylic acid);isoquinoline-3-carboxylic acid;2-(4-methoxybenzene-6-id-1-yl)pyridine;1-methyl-2-phenylbenzimidazole;2-phenyl-1,3-benzoxazole;quinoline-2-carboxylic acid
CID 161731342
tris(10H-benzo[h]quinolin-10-ide);pentakis(iridium);tris(isoquinoline-1-carboxylic acid);isoquinoline-3-carboxylic acid;1-methyl-2-phenylbenzimidazole;2-phenyl-1,3-benzoxazole;quinoline-2-carboxylic acid
CID 161849353

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)?
The IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid) (CID 160570689) is 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid).
What is the SMILES notation for 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)?
The canonical SMILES for 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C(F)(F)F)c[c-]c1-c1cccc[n+]1[O-].Cc1oc(-c2[c-]ccc3ccccc23)[n+]([O-])c1C.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[O-][n+]1ccccc1-c1[c-]cc(F)cc1F.[O-][n+]1ccccc1-c1[c-]cccc1.[O-][n+]1ccccc1C1=[C-]C=CC=CC1.[O-][n+]1ccn(-c2ccccc2)c1-c1[c-]cccc1.
What is the InChIKey of 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)?
The InChIKey is VJBNNZNEQXVZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N2O.C15H12NO2.C13H9F3NO.C12H10NO.C11H6F2NO.C11H8NO.3C6H5NO2.2C5H8O2.6Ir/c18-17-12-11-16(14-9-5-2-6-10-14)15(17)13-7-3-1-4-8-13;1-10-11(2)18-15(16(10)17)14-9-5-7-12-6-3-4-8-13(12)14;1-9-8-10(13(14,15)16)5-6-11(9)12-4-2-3-7-17(12)18;14-13-10-6-5-9-12(13)11-7-3-1-2-4-8-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14(11)15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-7,9-12H;3-8H,1-2H3;2-5,7-8H,1H3;1-6,9-10H,7H2;1-4,6-7H;1-6,8-9H;3*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;.
What are the key properties of 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid)?
2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid) has a molecular weight of 3009.20 g/mol, XLogP of 19.12, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;4,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)-3-oxido-1,3-oxazol-3-ium;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-[2-methyl-4-(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;1-oxido-3-phenyl-2-phenylimidazol-1-ium;1-oxido-2-phenylpyridin-1-ium;tris(pyridine-2-carboxylic acid) is sourced from PubChem (CID 160570689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).