5-phenylporphyrin;zinc

C26H16N4Zn — CID 174479528

IUPAC5-phenylporphyrin;zinc
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C(c5ccccc5)\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.[Zn]
InChIInChI=1S/C26H16N4.Zn/c1-2-4-17(5-3-1)26-24-12-10-22(29-24)15-20-8-6-18(27-20)14-19-7-9-21(28-19)16-23-11-13-25(26)30-23;/h1-16H;/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,26-24-,26-25-;
InChIKeyZSDNIPDLHBOBPR-GIOKFJDJSA-N
MW449.83 g/mol
LogP5.10
Rot. Bonds1

About 5-phenylporphyrin;zinc

5-phenylporphyrin;zinc (PubChem CID 174479528) has the molecular formula C26H16N4Zn and a molecular weight of 449.83 g/mol. Its IUPAC name is 5-phenylporphyrin;zinc.

Molecular Properties

Compound Name5-phenylporphyrin;zinc
PubChem CID174479528
Molecular FormulaC26H16N4Zn
Molecular Weight449.83 g/mol
Exact Mass448.07
IUPAC Name5-phenylporphyrin;zinc
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C(c5ccccc5)\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.[Zn]
InChIInChI=1S/C26H16N4.Zn/c1-2-4-17(5-3-1)26-24-12-10-22(29-24)15-20-8-6-18(27-20)14-19-7-9-21(28-19)16-23-11-13-25(26)30-23;/h1-16H;/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,26-24-,26-25-;
InChIKeyZSDNIPDLHBOBPR-GIOKFJDJSA-N
XLogP5.10
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenylporphyrin;zinc?
The IUPAC name of 5-phenylporphyrin;zinc (CID 174479528) is 5-phenylporphyrin;zinc.
What is the SMILES notation for 5-phenylporphyrin;zinc?
The canonical SMILES for 5-phenylporphyrin;zinc is C1=C/C2=C/C3=N/C(=C\C4=N/C(=C(c5ccccc5)\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.[Zn].
What is the InChIKey of 5-phenylporphyrin;zinc?
The InChIKey is ZSDNIPDLHBOBPR-GIOKFJDJSA-N. The full InChI is InChI=1S/C26H16N4.Zn/c1-2-4-17(5-3-1)26-24-12-10-22(29-24)15-20-8-6-18(27-20)14-19-7-9-21(28-19)16-23-11-13-25(26)30-23;/h1-16H;/b18-14-,19-14-,20-15-,21-16-,22-15-,23-16-,26-24-,26-25-;.
What are the key properties of 5-phenylporphyrin;zinc?
5-phenylporphyrin;zinc has a molecular weight of 449.83 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylporphyrin;zinc is sourced from PubChem (CID 174479528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).