dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide

C95H71I3N14Zn2 — CID 159184139

IUPACdizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide
SMILESCCCCCc1c2nc(c(C#Cc3cccc[n+]3C)c3ccc([n-]3)c(C#Cc3cccc[n+]3C)c3nc(c(C#Cc4cccc[n+]4C)c4ccc1[n-]4)C=C3)C=C2.CCCCCc1c2nc(c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3nc(c(C#Cc4ccccn4)c4ccc1[n-]4)C=C3)C=C2.[I-].[I-].[I-].[Zn+2].[Zn+2]
InChIInChI=1S/C49H40N7.C46H31N7.3HI.2Zn/c1-5-6-7-17-38-42-24-26-44(50-42)39(21-18-35-14-8-11-32-54(35)2)46-28-30-48(52-46)41(23-20-37-16-10-13-34-56(37)4)49-31-29-47(53-49)40(45-27-25-43(38)51-45)22-19-36-15-9-12-33-55(36)3;1-2-3-4-14-35-39-21-23-41(50-39)36(18-15-32-11-5-8-29-47-32)43-25-27-45(52-43)38(20-17-34-13-7-10-31-49-34)46-28-26-44(53-46)37(42-24-22-40(35)51-42)19-16-33-12-6-9-30-48-33;;;;;/h8-16,24-34H,5-7,17H2,1-4H3;5-13,21-31H,2-4,14H2,1H3;3*1H;;/q+1;-2;;;;2*+2/p-3/b;39-35-,40-35-,41-36-,42-37-,43-36-,44-37-,45-38-,46-38-;;;;;
InChIKeyKNGQQYTXGBXGPH-DLBQXDEFSA-K
MW1920.20 g/mol
LogP5.36
Rot. Bonds8

About dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide

dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide (PubChem CID 159184139) has the molecular formula C95H71I3N14Zn2 and a molecular weight of 1920.20 g/mol. Its IUPAC name is dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide.

Molecular Properties

Compound Namedizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide
PubChem CID159184139
Molecular FormulaC95H71I3N14Zn2
Molecular Weight1920.20 g/mol
Exact Mass1916.17
IUPAC Namedizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide
SMILESCCCCCc1c2nc(c(C#Cc3cccc[n+]3C)c3ccc([n-]3)c(C#Cc3cccc[n+]3C)c3nc(c(C#Cc4cccc[n+]4C)c4ccc1[n-]4)C=C3)C=C2.CCCCCc1c2nc(c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3nc(c(C#Cc4ccccn4)c4ccc1[n-]4)C=C3)C=C2.[I-].[I-].[I-].[Zn+2].[Zn+2]
InChIInChI=1S/C49H40N7.C46H31N7.3HI.2Zn/c1-5-6-7-17-38-42-24-26-44(50-42)39(21-18-35-14-8-11-32-54(35)2)46-28-30-48(52-46)41(23-20-37-16-10-13-34-56(37)4)49-31-29-47(53-49)40(45-27-25-43(38)51-45)22-19-36-15-9-12-33-55(36)3;1-2-3-4-14-35-39-21-23-41(50-39)36(18-15-32-11-5-8-29-47-32)43-25-27-45(52-43)38(20-17-34-13-7-10-31-49-34)46-28-26-44(53-46)37(42-24-22-40(35)51-42)19-16-33-12-6-9-30-48-33;;;;;/h8-16,24-34H,5-7,17H2,1-4H3;5-13,21-31H,2-4,14H2,1H3;3*1H;;/q+1;-2;;;;2*+2/p-3/b;39-35-,40-35-,41-36-,42-37-,43-36-,44-37-,45-38-,46-38-;;;;;
InChIKeyKNGQQYTXGBXGPH-DLBQXDEFSA-K
XLogP5.36
TPSA158.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001920.20
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide with MolForge

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Related Compounds

zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide
CID 10373171
zinc 5,10,15-triiodo-20-nonylporphyrin-22,24-diide
CID 58774140
zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
CID 56652116
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
dizinc;5-[3-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]phenyl]-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-22,24-diide
CID 22835449
2-oct-1-ynylpyridine
CID 12931148
zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol
CID 15970558
zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide
CID 164677599
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin
CID 101333369
2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
CID 162097360
dizinc;5-butyl-15-[15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diid-5-yl]-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
CID 71746166

Frequently Asked Questions

What is the IUPAC name of dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide?
The IUPAC name of dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide (CID 159184139) is dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide.
What is the SMILES notation for dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide?
The canonical SMILES for dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide is CCCCCc1c2nc(c(C#Cc3cccc[n+]3C)c3ccc([n-]3)c(C#Cc3cccc[n+]3C)c3nc(c(C#Cc4cccc[n+]4C)c4ccc1[n-]4)C=C3)C=C2.CCCCCc1c2nc(c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3nc(c(C#Cc4ccccn4)c4ccc1[n-]4)C=C3)C=C2.[I-].[I-].[I-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide?
The InChIKey is KNGQQYTXGBXGPH-DLBQXDEFSA-K. The full InChI is InChI=1S/C49H40N7.C46H31N7.3HI.2Zn/c1-5-6-7-17-38-42-24-26-44(50-42)39(21-18-35-14-8-11-32-54(35)2)46-28-30-48(52-46)41(23-20-37-16-10-13-34-56(37)4)49-31-29-47(53-49)40(45-27-25-43(38)51-45)22-19-36-15-9-12-33-55(36)3;1-2-3-4-14-35-39-21-23-41(50-39)36(18-15-32-11-5-8-29-47-32)43-25-27-45(52-43)38(20-17-34-13-7-10-31-49-34)46-28-26-44(53-46)37(42-24-22-40(35)51-42)19-16-33-12-6-9-30-48-33;;;;;/h8-16,24-34H,5-7,17H2,1-4H3;5-13,21-31H,2-4,14H2,1H3;3*1H;;/q+1;-2;;;;2*+2/p-3/b;39-35-,40-35-,41-36-,42-37-,43-36-,44-37-,45-38-,46-38-;;;;;.
What are the key properties of dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide?
dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide has a molecular weight of 1920.20 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;5-pentyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-22,24-diide;5,10,15-tris[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-20-pentylporphyrin-22,24-diide;triiodide is sourced from PubChem (CID 159184139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).