2-phenylporphyrin;zinc

C26H16N4Zn — CID 66973730

IUPAC2-phenylporphyrin;zinc
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(c1ccccc1)=C4)C=C3.[Zn]
InChIInChI=1S/C26H16N4.Zn/c1-2-4-17(5-3-1)25-15-24-14-22-9-8-20(28-22)12-18-6-7-19(27-18)13-21-10-11-23(29-21)16-26(25)30-24;/h1-16H;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-;
InChIKeyBURGEAUVIJAVQL-WCSAAMJVSA-N
MW449.83 g/mol
LogP5.10
Rot. Bonds1

About 2-phenylporphyrin;zinc

2-phenylporphyrin;zinc (PubChem CID 66973730) has the molecular formula C26H16N4Zn and a molecular weight of 449.83 g/mol. Its IUPAC name is 2-phenylporphyrin;zinc.

Molecular Properties

Compound Name2-phenylporphyrin;zinc
PubChem CID66973730
Molecular FormulaC26H16N4Zn
Molecular Weight449.83 g/mol
Exact Mass448.07
IUPAC Name2-phenylporphyrin;zinc
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(c1ccccc1)=C4)C=C3.[Zn]
InChIInChI=1S/C26H16N4.Zn/c1-2-4-17(5-3-1)25-15-24-14-22-9-8-20(28-22)12-18-6-7-19(27-18)13-21-10-11-23(29-21)16-26(25)30-24;/h1-16H;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-;
InChIKeyBURGEAUVIJAVQL-WCSAAMJVSA-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 2-phenylporphyrin;zinc?
The IUPAC name of 2-phenylporphyrin;zinc (CID 66973730) is 2-phenylporphyrin;zinc.
What is the SMILES notation for 2-phenylporphyrin;zinc?
The canonical SMILES for 2-phenylporphyrin;zinc is C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(c1ccccc1)=C4)C=C3.[Zn].
What is the InChIKey of 2-phenylporphyrin;zinc?
The InChIKey is BURGEAUVIJAVQL-WCSAAMJVSA-N. The full InChI is InChI=1S/C26H16N4.Zn/c1-2-4-17(5-3-1)25-15-24-14-22-9-8-20(28-22)12-18-6-7-19(27-18)13-21-10-11-23(29-21)16-26(25)30-24;/h1-16H;/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-;.
What are the key properties of 2-phenylporphyrin;zinc?
2-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 2-phenylporphyrin;zinc is sourced from PubChem (CID 66973730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).