zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde

C37H44N4OZn — CID 11966598

About zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde

zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde (PubChem CID 11966598) has the molecular formula C37H44N4OZn and a molecular weight of 626.18 g/mol. Its IUPAC name is zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde.

Molecular Properties

• Compound Name: zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde
• PubChem CID: 11966598
• Molecular Formula: C37H44N4OZn
• Molecular Weight: 626.18 g/mol
• Exact Mass: 624.28
• IUPAC Name: zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde
• SMILES: CCC1=C(CC)c2cc3[n-]c(c(C=O)c4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Zn+2]
• InChI: InChI=1S/C37H45N4O.Zn/c1-9-21-23(11-3)32-18-34-25(13-5)27(15-7)36(40-34)29(20-42)37-28(16-8)26(14-6)35(41-37)19-33-24(12-4)22(10-2)31(39-33)17-30(21)38-32;/h17-20H,9-16H2,1-8H3,(H-,38,39,40,41,42);/q-1;+2/p-1/b30-17-,31-17-,32-18-,33-19-,34-18-,35-19-,36-29-,37-29-
• InChIKey: WNSNBUDAXDVYEX-CLLLKVBRSA-M
• XLogP: 9.09
• TPSA: 71.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.18
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde?

The IUPAC name of zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde (CID 11966598) is zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde.

What is the SMILES notation for zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde?

The canonical SMILES for zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde is CCC1=C(CC)c2cc3[n-]c(c(C=O)c4nc(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-5-carbaldehyde?

The InChIKey is WNSNBUDAXDVYEX-CLLLKVBRSA-M. The full InChI is InChI=1S/C37H45N4O.Zn/c1-9-21-23(11-3)32-18-34-25(13-5)27(15-7)36(40-34)29(20-42)37-28(16-8)26(14-6)35(41-37)19-33-24(12-4)22(10-2)31(39-33)17-30(21)38-32;/h17-20H,9-16H2,1-8H3,(H-,38,39,40,41,42);/q-1;+2/p-1/b30-17-,31-17-,32-18-,33-19-,34-18-,35-19-,36-29-,37-29-;.

What are the key properties of zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde?

zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde has a molecular weight of 626.18 g/mol, XLogP of 9.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 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-5-carbaldehyde is sourced from PubChem (CID 11966598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).