2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

C126H91F7Ir3N9O7PtS- — CID 159466107

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESC1=C2\N=C(/C=C3\N=C(/C=C4\N=C(/C=C5\N=C/1c1cc6ccccc6cc15)c1cc5ccccc5cc14)c1cc4ccccc4cc13)c1cc3ccccc3cc12.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C52H28N4.C13H9F3N.C13H10F2N.C13H8NO.C11H6F2N.C9H6NS.3C5H8O2.3Ir.Pt/c1-2-10-30-18-38-37(17-29(30)9-1)45-25-47-39-19-31-11-3-4-12-32(31)20-40(39)49(54-47)27-51-43-23-35-15-7-8-16-36(35)24-44(43)52(56-51)28-50-42-22-34-14-6-5-13-33(34)21-41(42)48(55-50)26-46(38)53-45;14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-8-2-3-16-7-9-5-10(14)6-11(15)13(9)12(16)4-8;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-4(6)3-5(2)7;;;;/h1-28H;1-7H,8H2;2-6H,7H2,1H3;1-6,8-9H;1-4,6-7H;1-4,6-7H;3*3,6H,1-2H3;;;;/q;2*+1;3*-1;;;;;;;/b45-25-,46-26-,47-25-,48-26-,49-27-,50-28-,51-27-,52-28+;;;;;;;;;;;;
InChIKeySOQYWNBLEQBUCY-NOJGYNGBSA-N
MW2779.95 g/mol
LogP29.43
Rot. Bonds6

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 159466107) has the molecular formula C126H91F7Ir3N9O7PtS- and a molecular weight of 2779.95 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID159466107
Molecular FormulaC126H91F7Ir3N9O7PtS-
Molecular Weight2779.95 g/mol
Exact Mass2780.52
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESC1=C2\N=C(/C=C3\N=C(/C=C4\N=C(/C=C5\N=C/1c1cc6ccccc6cc15)c1cc5ccccc5cc14)c1cc4ccccc4cc13)c1cc3ccccc3cc12.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C52H28N4.C13H9F3N.C13H10F2N.C13H8NO.C11H6F2N.C9H6NS.3C5H8O2.3Ir.Pt/c1-2-10-30-18-38-37(17-29(30)9-1)45-25-47-39-19-31-11-3-4-12-32(31)20-40(39)49(54-47)27-51-43-23-35-15-7-8-16-36(35)24-44(43)52(56-51)28-50-42-22-34-14-6-5-13-33(34)21-41(42)48(55-50)26-46(38)53-45;14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-8-2-3-16-7-9-5-10(14)6-11(15)13(9)12(16)4-8;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-4(6)3-5(2)7;;;;/h1-28H;1-7H,8H2;2-6H,7H2,1H3;1-6,8-9H;1-4,6-7H;1-4,6-7H;3*3,6H,1-2H3;;;;/q;2*+1;3*-1;;;;;;;/b45-25-,46-26-,47-25-,48-26-,49-27-,50-28-,51-27-,52-28+;;;;;;;;;;;;
InChIKeySOQYWNBLEQBUCY-NOJGYNGBSA-N
XLogP29.43
TPSA220.91 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002779.95
LogP ≤ 529.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 159466107) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is C1=C2\N=C(/C=C3\N=C(/C=C4\N=C(/C=C5\N=C/1c1cc6ccccc6cc15)c1cc5ccccc5cc14)c1cc4ccccc4cc13)c1cc3ccccc3cc12.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is SOQYWNBLEQBUCY-NOJGYNGBSA-N. The full InChI is InChI=1S/C52H28N4.C13H9F3N.C13H10F2N.C13H8NO.C11H6F2N.C9H6NS.3C5H8O2.3Ir.Pt/c1-2-10-30-18-38-37(17-29(30)9-1)45-25-47-39-19-31-11-3-4-12-32(31)20-40(39)49(54-47)27-51-43-23-35-15-7-8-16-36(35)24-44(43)52(56-51)28-50-42-22-34-14-6-5-13-33(34)21-41(42)48(55-50)26-46(38)53-45;14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-8-2-3-16-7-9-5-10(14)6-11(15)13(9)12(16)4-8;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;3*1-4(6)3-5(2)7;;;;/h1-28H;1-7H,8H2;2-6H,7H2,1H3;1-6,8-9H;1-4,6-7H;1-4,6-7H;3*3,6H,1-2H3;;;;/q;2*+1;3*-1;;;;;;;/b45-25-,46-26-,47-25-,48-26-,49-27-,50-28-,51-27-,52-28+;;;;;;;;;;;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 2779.95 g/mol, XLogP of 29.43, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzoxazole;platinum;53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 159466107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).