ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc

C60H60N4O16Zn — CID 139120728

IUPACethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.Oc1cccc(O)c1[C+]1c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc1[n-]2.[Zn]
InChIInChI=1S/C44H28N4O8.4C4H8O2.Zn/c49-29-5-1-6-30(50)41(29)37-21-13-15-23(45-21)38(42-31(51)7-2-8-32(42)52)25-17-19-27(47-25)40(44-35(55)11-4-12-36(44)56)28-20-18-26(48-28)39(24-16-14-22(37)46-24)43-33(53)9-3-10-34(43)54;4*1-3-6-4(2)5;/h1-20,49-56H;4*3H2,1-2H3;
InChIKeyVXPXOJGLHUZSDC-UHFFFAOYSA-N
MW1158.54 g/mol
LogP7.83
Rot. Bonds8

About ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc

ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc (PubChem CID 139120728) has the molecular formula C60H60N4O16Zn and a molecular weight of 1158.54 g/mol. Its IUPAC name is ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc.

Molecular Properties

Compound Nameethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc
PubChem CID139120728
Molecular FormulaC60H60N4O16Zn
Molecular Weight1158.54 g/mol
Exact Mass1156.33
IUPAC Nameethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc
SMILESCCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.Oc1cccc(O)c1[C+]1c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc1[n-]2.[Zn]
InChIInChI=1S/C44H28N4O8.4C4H8O2.Zn/c49-29-5-1-6-30(50)41(29)37-21-13-15-23(45-21)38(42-31(51)7-2-8-32(42)52)25-17-19-27(47-25)40(44-35(55)11-4-12-36(44)56)28-20-18-26(48-28)39(24-16-14-22(37)46-24)43-33(53)9-3-10-34(43)54;4*1-3-6-4(2)5;/h1-20,49-56H;4*3H2,1-2H3;
InChIKeyVXPXOJGLHUZSDC-UHFFFAOYSA-N
XLogP7.83
TPSA323.44 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001158.54
LogP ≤ 57.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[5,10,15,20-Tetrakis(2,6-dimethoxyphenyl)porphyrinato]zinc(II) dichloromethane tetrasolvate
CID 139073798
Oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;ZINC
CID 139160637

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc?
The IUPAC name of ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc (CID 139120728) is ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc.
What is the SMILES notation for ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc?
The canonical SMILES for ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc is CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.Oc1cccc(O)c1[C+]1c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc([n-]2)[C+](c2c(O)cccc2O)c2ccc1[n-]2.[Zn].
What is the InChIKey of ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc?
The InChIKey is VXPXOJGLHUZSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O8.4C4H8O2.Zn/c49-29-5-1-6-30(50)41(29)37-21-13-15-23(45-21)38(42-31(51)7-2-8-32(42)52)25-17-19-27(47-25)40(44-35(55)11-4-12-36(44)56)28-20-18-26(48-28)39(24-16-14-22(37)46-24)43-33(53)9-3-10-34(43)54;4*1-3-6-4(2)5;/h1-20,49-56H;4*3H2,1-2H3;.
What are the key properties of ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc?
ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc has a molecular weight of 1158.54 g/mol, XLogP of 7.83, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;zinc is sourced from PubChem (CID 139120728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).