(5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride

C44H40Cl4N8 — CID 118725122

About (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride

(5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride (PubChem CID 118725122) has the molecular formula C44H40Cl4N8 and a molecular weight of 822.67 g/mol. Its IUPAC name is (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride.

Molecular Properties

• Compound Name: (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride
• PubChem CID: 118725122
• Molecular Formula: C44H40Cl4N8
• Molecular Weight: 822.67 g/mol
• Exact Mass: 820.21
• IUPAC Name: (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride
• SMILES: C[n+]1ccccc1/C1=c2\cc/c([nH]2)=C(\c2cccc[n+]2C)C2=N/C(=C(/c3cccc[n+]3C)C3C=CC(N3)/C(c3cccc[n+]3C)=C3/C=CC1=N3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C44H39N8.4ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;/h5-29,31,45H,1-4H3;4*1H/q+3;;;;/p-3
• InChIKey: OZEFYZJRGKCSNG-UHFFFAOYSA-K
• XLogP: -9.52
• TPSA: 68.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	822.67
LogP ≤ 5	-9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride?

The IUPAC name of (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride (CID 118725122) is (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride.

What is the SMILES notation for (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride?

The canonical SMILES for (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride is C[n+]1ccccc1/C1=c2\cc/c([nH]2)=C(\c2cccc[n+]2C)C2=N/C(=C(/c3cccc[n+]3C)C3C=CC(N3)/C(c3cccc[n+]3C)=C3/C=CC1=N3)C=C2.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride?

The InChIKey is OZEFYZJRGKCSNG-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H39N8.4ClH/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3;;;;/h5-29,31,45H,1-4H3;4*1H/q+3;;;;/p-3.

What are the key properties of (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride?

(5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride has a molecular weight of 822.67 g/mol, XLogP of -9.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,10Z,14Z,19E)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-1,4,21,23-tetrahydroporphyrin tetrachloride is sourced from PubChem (CID 118725122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).