acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc

C158H178N28O20Ru3Zn2 — CID 157062088

About acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc

acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc (PubChem CID 157062088) has the molecular formula C158H178N28O20Ru3Zn2 and a molecular weight of 3223.33 g/mol. Its IUPAC name is acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc.

Molecular Properties

• Compound Name: acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc
• PubChem CID: 157062088
• Molecular Formula: C158H178N28O20Ru3Zn2
• Molecular Weight: 3223.33 g/mol
• Exact Mass: 3220.95
• IUPAC Name: acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc
• SMILES: C.C.C.C#N.C#N.C#N.C#N.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CCOO.CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3CC.Cc1ccccn1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[Ru].[Ru].[Ru].[Zn].[Zn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccncc1
• InChI: InChI=1S/C34H38N4O4.C32H18N8.2C12H8N2O4.3C10H8N2.C6H7N.C5H5N.C2H6O2.3C2H4O2.6C2H6.4CHN.3CH4.3Ru.2Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;1-2-4-3;3*1-2(3)4;10*1-2;;;;;;;;/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);1-16H,(H2,33,34,35,36,37,38,39,40);2*1-6H,(H,15,16)(H,17,18);3*1-8H;2-5H,1H3;1-5H;3H,2H2,1H3;3*1H3,(H,3,4);6*1-2H3;4*1H;3*1H4;;;;;/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: YYYOQIJIXHZUMR-MFLAIQMKSA-N
• XLogP: 35.88
• TPSA: 781.28 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3223.33
LogP ≤ 5	35.88
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc?

The IUPAC name of acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc (CID 157062088) is acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc.

What is the SMILES notation for acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc?

The canonical SMILES for acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc is C.C.C.C#N.C#N.C#N.C#N.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CCOO.CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3CC.Cc1ccccn1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[Ru].[Ru].[Ru].[Zn].[Zn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccncc1.

What is the InChIKey of acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc?

The InChIKey is YYYOQIJIXHZUMR-MFLAIQMKSA-N. The full InChI is InChI=1S/C34H38N4O4.C32H18N8.2C12H8N2O4.3C10H8N2.C6H7N.C5H5N.C2H6O2.3C2H4O2.6C2H6.4CHN.3CH4.3Ru.2Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;1-2-4-3;3*1-2(3)4;10*1-2;;;;;;;;/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);1-16H,(H2,33,34,35,36,37,38,39,40);2*1-6H,(H,15,16)(H,17,18);3*1-8H;2-5H,1H3;1-5H;3H,2H2,1H3;3*1H3,(H,3,4);6*1-2H3;4*1H;3*1H4;;;;;/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc?

acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc has a molecular weight of 3223.33 g/mol, XLogP of 35.88, 18 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;zinc is sourced from PubChem (CID 157062088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).