2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc

C22H16N4Zn — CID 159211349

IUPAC2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc
SMILESC#Cc1cc2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C=2.[Zn]
InChIInChI=1S/C22H16N4.Zn/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21;/h1,3-13,23-26H;
InChIKeyVGCWFUNWFYLXPU-UHFFFAOYSA-N
MW401.79 g/mol
LogP0.61
Rot. Bonds

About 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc

2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc (PubChem CID 159211349) has the molecular formula C22H16N4Zn and a molecular weight of 401.79 g/mol. Its IUPAC name is 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc.

Molecular Properties

Compound Name2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc
PubChem CID159211349
Molecular FormulaC22H16N4Zn
Molecular Weight401.79 g/mol
Exact Mass400.07
IUPAC Name2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc
SMILESC#Cc1cc2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C=2.[Zn]
InChIInChI=1S/C22H16N4.Zn/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21;/h1,3-13,23-26H;
InChIKeyVGCWFUNWFYLXPU-UHFFFAOYSA-N
XLogP0.61
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc?
The IUPAC name of 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc (CID 159211349) is 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc.
What is the SMILES notation for 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc?
The canonical SMILES for 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc is C#Cc1cc2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C=2.[Zn].
What is the InChIKey of 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc?
The InChIKey is VGCWFUNWFYLXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4.Zn/c1-2-14-9-21-12-19-6-5-17(24-19)10-15-3-4-16(23-15)11-18-7-8-20(25-18)13-22(14)26-21;/h1,3-13,23-26H;.
What are the key properties of 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc?
2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc has a molecular weight of 401.79 g/mol, XLogP of 0.61, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-21,22,23,24-tetrahydroporphyrin;zinc is sourced from PubChem (CID 159211349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).