benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C54H36N8O13Zn — CID 139093604

About benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139093604) has the molecular formula C54H36N8O13Zn and a molecular weight of 1070.31 g/mol. Its IUPAC name is benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

• Compound Name: benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• PubChem CID: 139093604
• Molecular Formula: C54H36N8O13Zn
• Molecular Weight: 1070.31 g/mol
• Exact Mass: 1068.17
• IUPAC Name: benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• SMILES: CCO.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.[Zn].c1cc([C+]2c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc2[n-]3)ccn1
• InChI: InChI=1S/C40H24N8.C12H6O12.C2H6O.Zn/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18;1-2-3;/h1-24H;(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);3H,2H2,1H3
• InChIKey: YNDNOKAKDCXCJU-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 351.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1070.31
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The IUPAC name of benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139093604) is benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

What is the SMILES notation for benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The canonical SMILES for benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is CCO.O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.[Zn].c1cc([C+]2c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc2[n-]3)ccn1.

What is the InChIKey of benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The InChIKey is YNDNOKAKDCXCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N8.C12H6O12.C2H6O.Zn/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18;1-2-3;/h1-24H;(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);3H,2H2,1H3;.

What are the key properties of benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 1070.31 g/mol, XLogP of 5.36, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2,3,4,5,6-hexacarboxylic acid;ethanol;5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139093604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).