zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide

C46H36N4O2Zn — CID 56652116

IUPACzinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
SMILESCCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([n-]3)c(C#Cc3ccccc3)c3nc(c(-c4cccc(OC)c4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C46H36N4O2.Zn/c1-4-5-17-35-37-20-24-41(47-37)45(31-13-9-15-33(28-31)51-2)43-26-22-39(49-43)36(19-18-30-11-7-6-8-12-30)40-23-27-44(50-40)46(42-25-21-38(35)48-42)32-14-10-16-34(29-32)52-3;/h6-16,20-29H,4-5,17H2,1-3H3;/q-2;+2/b37-35-,38-35-,39-36-,40-36-,45-41-,45-43-,46-42-,46-44-;
InChIKeyHGTSUIFCYUTVBM-QIRPZOLYSA-N
MW742.21 g/mol
LogP10.00
Rot. Bonds7

About zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide

zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide (PubChem CID 56652116) has the molecular formula C46H36N4O2Zn and a molecular weight of 742.21 g/mol. Its IUPAC name is zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
PubChem CID56652116
Molecular FormulaC46H36N4O2Zn
Molecular Weight742.21 g/mol
Exact Mass740.21
IUPAC Namezinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
SMILESCCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([n-]3)c(C#Cc3ccccc3)c3nc(c(-c4cccc(OC)c4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C46H36N4O2.Zn/c1-4-5-17-35-37-20-24-41(47-37)45(31-13-9-15-33(28-31)51-2)43-26-22-39(49-43)36(19-18-30-11-7-6-8-12-30)40-23-27-44(50-40)46(42-25-21-38(35)48-42)32-14-10-16-34(29-32)52-3;/h6-16,20-29H,4-5,17H2,1-3H3;/q-2;+2/b37-35-,38-35-,39-36-,40-36-,45-41-,45-43-,46-42-,46-44-;
InChIKeyHGTSUIFCYUTVBM-QIRPZOLYSA-N
XLogP10.00
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.21
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
zinc 5-bromo-15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
CID 56651772
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 5249671
dizinc;5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)ethynyl]porphyrin-22,24-diide
CID 56653139
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-nonyl-10,15,20-tris(2-pyridin-2-ylethynyl)porphyrin-23,24-diide
CID 10373171
zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide
CID 164677599
zinc 4-[2-[15-(4-hexyl-N-(4-hexylphenyl)anilino)-10,20-bis(3-methyl-5-pentoxyphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
CID 147426114
zinc 5,15-bis[(E)-2-diethoxyphosphorylethenyl]-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
CID 56654860
zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide
CID 166512473

Frequently Asked Questions

What is the IUPAC name of zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide?
The IUPAC name of zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide (CID 56652116) is zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide.
What is the SMILES notation for zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide?
The canonical SMILES for zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide is CCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([n-]3)c(C#Cc3ccccc3)c3nc(c(-c4cccc(OC)c4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].
What is the InChIKey of zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide?
The InChIKey is HGTSUIFCYUTVBM-QIRPZOLYSA-N. The full InChI is InChI=1S/C46H36N4O2.Zn/c1-4-5-17-35-37-20-24-41(47-37)45(31-13-9-15-33(28-31)51-2)43-26-22-39(49-43)36(19-18-30-11-7-6-8-12-30)40-23-27-44(50-40)46(42-25-21-38(35)48-42)32-14-10-16-34(29-32)52-3;/h6-16,20-29H,4-5,17H2,1-3H3;/q-2;+2/b37-35-,38-35-,39-36-,40-36-,45-41-,45-43-,46-42-,46-44-;.
What are the key properties of zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide?
zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide has a molecular weight of 742.21 g/mol, XLogP of 10.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide is sourced from PubChem (CID 56652116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).