zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide

C44H36N8Zn+4 — CID 5489106

IUPACzinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
SMILESCN1C=CC(=C2C3=N/C(=C(/c4cc[n+](C)cc4)C4=N/C(=C(/c5cc[n+](C)cc5)c5ccc([n-]5)/C(c5cc[n+](C)cc5)=C5/C=CC2=N5)C=C4)C=C3)C=C1.[Zn+2]
InChIInChI=1S/C44H36N8.Zn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q2*+2
InChIKeyYNJPEFIZCXXDIS-UHFFFAOYSA-N
MW742.22 g/mol
LogP5.36
Rot. Bonds3

About zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide

zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide (PubChem CID 5489106) has the molecular formula C44H36N8Zn+4 and a molecular weight of 742.22 g/mol. Its IUPAC name is zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide.

Molecular Properties

Compound Namezinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
PubChem CID5489106
Molecular FormulaC44H36N8Zn+4
Molecular Weight742.22 g/mol
Exact Mass740.23
IUPAC Namezinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
SMILESCN1C=CC(=C2C3=N/C(=C(/c4cc[n+](C)cc4)C4=N/C(=C(/c5cc[n+](C)cc5)c5ccc([n-]5)/C(c5cc[n+](C)cc5)=C5/C=CC2=N5)C=C4)C=C3)C=C1.[Zn+2]
InChIInChI=1S/C44H36N8.Zn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q2*+2
InChIKeyYNJPEFIZCXXDIS-UHFFFAOYSA-N
XLogP5.36
TPSA66.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.22
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?
The IUPAC name of zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide (CID 5489106) is zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide.
What is the SMILES notation for zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?
The canonical SMILES for zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide is CN1C=CC(=C2C3=N/C(=C(/c4cc[n+](C)cc4)C4=N/C(=C(/c5cc[n+](C)cc5)c5ccc([n-]5)/C(c5cc[n+](C)cc5)=C5/C=CC2=N5)C=C4)C=C3)C=C1.[Zn+2].
What is the InChIKey of zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?
The InChIKey is YNJPEFIZCXXDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8.Zn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q2*+2.
What are the key properties of zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide?
zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide has a molecular weight of 742.22 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide is sourced from PubChem (CID 5489106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).