zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide

C36H44N4Zn — CID 519458

IUPACzinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Zn+2]
InChIInChI=1S/C36H44N4.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyVVUVWOLOUOYXOI-XTPDIVBZSA-N
MW598.17 g/mol
LogP9.28
Rot. Bonds8

About zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide

zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide (PubChem CID 519458) has the molecular formula C36H44N4Zn and a molecular weight of 598.17 g/mol. Its IUPAC name is zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
PubChem CID519458
Molecular FormulaC36H44N4Zn
Molecular Weight598.17 g/mol
Exact Mass596.29
IUPAC Namezinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Zn+2]
InChIInChI=1S/C36H44N4.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyVVUVWOLOUOYXOI-XTPDIVBZSA-N
XLogP9.28
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The IUPAC name of zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide (CID 519458) is zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide.
What is the SMILES notation for zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The canonical SMILES for zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide is CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Zn+2].
What is the InChIKey of zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The InChIKey is VVUVWOLOUOYXOI-XTPDIVBZSA-N. The full InChI is InChI=1S/C36H44N4.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;.
What are the key properties of zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide has a molecular weight of 598.17 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide is sourced from PubChem (CID 519458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).