zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide

C50H39N7Zn — CID 10373171

IUPACzinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide
SMILESCCCCCCCCCc1c2nc(c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3nc1C=C3)C=C2.[Zn+2]
InChIInChI=1S/C50H39N7.Zn/c1-2-3-4-5-6-7-8-18-39-43-25-27-45(54-43)40(22-19-36-15-9-12-33-51-36)47-29-31-49(56-47)42(24-21-38-17-11-14-35-53-38)50-32-30-48(57-50)41(46-28-26-44(39)55-46)23-20-37-16-10-13-34-52-37;/h9-17,25-35H,2-8,18H2,1H3;/q-2;+2/b43-39-,44-39-,45-40-,46-41-,47-40-,48-41-,49-42-,50-42-;
InChIKeyHHZHSJWLTJDVCX-UWBGHGPKSA-N
MW803.30 g/mol
LogP9.59
Rot. Bonds8

About zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide

zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide (PubChem CID 10373171) has the molecular formula C50H39N7Zn and a molecular weight of 803.30 g/mol. Its IUPAC name is zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide.

Molecular Properties

Compound Namezinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide
PubChem CID10373171
Molecular FormulaC50H39N7Zn
Molecular Weight803.30 g/mol
Exact Mass801.26
IUPAC Namezinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide
SMILESCCCCCCCCCc1c2nc(c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3nc1C=C3)C=C2.[Zn+2]
InChIInChI=1S/C50H39N7.Zn/c1-2-3-4-5-6-7-8-18-39-43-25-27-45(54-43)40(22-19-36-15-9-12-33-51-36)47-29-31-49(56-47)42(24-21-38-17-11-14-35-53-38)50-32-30-48(57-50)41(46-28-26-44(39)55-46)23-20-37-16-10-13-34-52-37;/h9-17,25-35H,2-8,18H2,1H3;/q-2;+2/b43-39-,44-39-,45-40-,46-41-,47-40-,48-41-,49-42-,50-42-;
InChIKeyHHZHSJWLTJDVCX-UWBGHGPKSA-N
XLogP9.59
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.30
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
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
2-oct-1-ynylpyridine
CID 12931148
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
zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide
CID 164677599
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
CID 162097360
zinc [4-[10-[4-(hydroxymethyl)phenyl]-15,20-di(undecyl)porphyrin-23,24-diid-5-yl]phenyl]methanol
CID 15970558
zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide
CID 11159087
2-undecylpyridine
CID 66882765

Frequently Asked Questions

What is the IUPAC name of zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide?
The IUPAC name of zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide (CID 10373171) is zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide.
What is the SMILES notation for zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide?
The canonical SMILES for zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide is CCCCCCCCCc1c2nc(c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3ccc([n-]3)c(C#Cc3ccccn3)c3nc1C=C3)C=C2.[Zn+2].
What is the InChIKey of zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide?
The InChIKey is HHZHSJWLTJDVCX-UWBGHGPKSA-N. The full InChI is InChI=1S/C50H39N7.Zn/c1-2-3-4-5-6-7-8-18-39-43-25-27-45(54-43)40(22-19-36-15-9-12-33-51-36)47-29-31-49(56-47)42(24-21-38-17-11-14-35-53-38)50-32-30-48(57-50)41(46-28-26-44(39)55-46)23-20-37-16-10-13-34-52-37;/h9-17,25-35H,2-8,18H2,1H3;/q-2;+2/b43-39-,44-39-,45-40-,46-41-,47-40-,48-41-,49-42-,50-42-;.
What are the key properties of zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide?
zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide has a molecular weight of 803.30 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide is sourced from PubChem (CID 10373171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).