2,3,5,7,8,10,12,13-octaethylporphyrin;zinc

C36H44N4Zn — CID 66586467

IUPAC2,3,5,7,8,10,12,13-octaethylporphyrin;zinc
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC)C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=C3.[Zn]
InChIInChI=1S/C36H44N4.Zn/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17-20H,9-16H2,1-8H3;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;
InChIKeyIDGHPJFBAXDBSB-JTJOWCOOSA-N
MW598.17 g/mol
LogP9.82
Rot. Bonds8

About 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc

2,3,5,7,8,10,12,13-octaethylporphyrin;zinc (PubChem CID 66586467) has the molecular formula C36H44N4Zn and a molecular weight of 598.17 g/mol. Its IUPAC name is 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc.

Molecular Properties

Compound Name2,3,5,7,8,10,12,13-octaethylporphyrin;zinc
PubChem CID66586467
Molecular FormulaC36H44N4Zn
Molecular Weight598.17 g/mol
Exact Mass596.29
IUPAC Name2,3,5,7,8,10,12,13-octaethylporphyrin;zinc
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC)C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=C3.[Zn]
InChIInChI=1S/C36H44N4.Zn/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17-20H,9-16H2,1-8H3;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;
InChIKeyIDGHPJFBAXDBSB-JTJOWCOOSA-N
XLogP9.82
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 59.82
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 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc?
The IUPAC name of 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc (CID 66586467) is 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc.
What is the SMILES notation for 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc?
The canonical SMILES for 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC)C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=C3.[Zn].
What is the InChIKey of 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc?
The InChIKey is IDGHPJFBAXDBSB-JTJOWCOOSA-N. The full InChI is InChI=1S/C36H44N4.Zn/c1-9-23-25(11-3)33-29(15-7)35-27(13-5)28(14-6)36(40-35)30(16-8)34-26(12-4)24(10-2)32(39-34)20-22-18-17-21(37-22)19-31(23)38-33;/h17-20H,9-16H2,1-8H3;/b21-19-,22-20-,31-19-,32-20-,33-29-,34-30-,35-29-,36-30-;.
What are the key properties of 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc?
2,3,5,7,8,10,12,13-octaethylporphyrin;zinc has a molecular weight of 598.17 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,8,10,12,13-octaethylporphyrin;zinc is sourced from PubChem (CID 66586467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).