zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide

C94H122N6O4Zn — CID 139260683

About zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide

zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide (PubChem CID 139260683) has the molecular formula C94H122N6O4Zn and a molecular weight of 1465.44 g/mol. Its IUPAC name is zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide.

Molecular Properties

• Compound Name: zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide
• PubChem CID: 139260683
• Molecular Formula: C94H122N6O4Zn
• Molecular Weight: 1465.44 g/mol
• Exact Mass: 1462.88
• IUPAC Name: zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide
• SMILES: CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(C#Cc3ccncc3)c3ccc([n-]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccncc4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
• InChI: InChI=1S/C94H122N6O4.Zn/c1-5-9-13-17-21-25-29-33-37-41-71-101-87-47-45-48-88(102-72-42-38-34-30-26-22-18-14-10-6-2)93(87)91-83-59-55-79(97-83)77(53-51-75-63-67-95-68-64-75)81-57-61-85(99-81)92(86-62-58-82(100-86)78(80-56-60-84(91)98-80)54-52-76-65-69-96-70-66-76)94-89(103-73-43-39-35-31-27-23-19-15-11-7-3)49-46-50-90(94)104-74-44-40-36-32-28-24-20-16-12-8-4;/h45-50,55-70H,5-44,71-74H2,1-4H3;/q-2;+2/b79-77-,80-78-,81-77-,82-78-,91-83+,91-84+,92-85+,92-86+
• InChIKey: HCDFYTXOTMCBJX-WFLHVILUSA-N
• XLogP: 26.03
• TPSA: 116.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1465.44
LogP ≤ 5	26.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide?

The IUPAC name of zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide (CID 139260683) is zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide.

What is the SMILES notation for zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide?

The canonical SMILES for zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide is CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(C#Cc3ccncc3)c3ccc([n-]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccncc4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].

What is the InChIKey of zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide?

The InChIKey is HCDFYTXOTMCBJX-WFLHVILUSA-N. The full InChI is InChI=1S/C94H122N6O4.Zn/c1-5-9-13-17-21-25-29-33-37-41-71-101-87-47-45-48-88(102-72-42-38-34-30-26-22-18-14-10-6-2)93(87)91-83-59-55-79(97-83)77(53-51-75-63-67-95-68-64-75)81-57-61-85(99-81)92(86-62-58-82(100-86)78(80-56-60-84(91)98-80)54-52-76-65-69-96-70-66-76)94-89(103-73-43-39-35-31-27-23-19-15-11-7-3)49-46-50-90(94)104-74-44-40-36-32-28-24-20-16-12-8-4;/h45-50,55-70H,5-44,71-74H2,1-4H3;/q-2;+2/b79-77-,80-78-,81-77-,82-78-,91-83+,91-84+,92-85+,92-86+;.

What are the key properties of zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide?

zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide has a molecular weight of 1465.44 g/mol, XLogP of 26.03, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5,15-bis(2,6-didodecoxyphenyl)-10,20-bis(2-pyridin-4-ylethynyl)porphyrin-22,24-diide is sourced from PubChem (CID 139260683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).