2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid

C45H40N8O2+4 — CID 56639458

About 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid

2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 56639458) has the molecular formula C45H40N8O2+4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid
• PubChem CID: 56639458
• Molecular Formula: C45H40N8O2+4
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.33
• IUPAC Name: 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid
• SMILES: C[n+]1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3cc[n+](CC(=O)O)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C45H36N8O2/c1-50-20-12-29(13-21-50)42-33-4-6-35(46-33)43(30-14-22-51(2)23-15-30)37-8-10-39(48-37)45(32-18-26-53(27-19-32)28-41(54)55)40-11-9-38(49-40)44(36-7-5-34(42)47-36)31-16-24-52(3)25-17-31/h4-27H,28H2,1-3H3,(H-2,46,47,48,49,54,55)/p+4
• InChIKey: ZVFWLHOZQGDFAW-UHFFFAOYSA-R
• XLogP: 1.15
• TPSA: 115.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid (CID 56639458) is 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid is C[n+]1ccc(C2=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc([nH]3)C(c3cc[n+](CC(=O)O)cc3)=c3ccc([nH]3)=C(c3cc[n+](C)cc3)c3ccc2[nH]3)cc1.

What is the InChIKey of 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid?

The InChIKey is ZVFWLHOZQGDFAW-UHFFFAOYSA-R. The full InChI is InChI=1S/C45H36N8O2/c1-50-20-12-29(13-21-50)42-33-4-6-35(46-33)43(30-14-22-51(2)23-15-30)37-8-10-39(48-37)45(32-18-26-53(27-19-32)28-41(54)55)40-11-9-38(49-40)44(36-7-5-34(42)47-36)31-16-24-52(3)25-17-31/h4-27H,28H2,1-3H3,(H-2,46,47,48,49,54,55)/p+4.

What are the key properties of 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid?

2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 724.87 g/mol, XLogP of 1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 56639458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).