zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate

C64H38N4O6S2Zn — CID 58971623

IUPACzinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c3nc(c(C#Cc4ccc5s/c(=c6\sc7cccc8cccc(c6=O)c87)c(=O)c6cccc4c56)c4ccc([n-]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C64H40N4O6S2.Zn/c1-3-73-63(71)39-18-14-37(15-19-39)56-49-27-24-41(65-49)34-42-25-28-50(66-42)57(38-16-20-40(21-17-38)64(72)74-4-2)52-32-30-48(68-52)44(47-29-31-51(56)67-47)26-22-35-23-33-54-58-43(35)10-7-12-46(58)60(70)62(76-54)61-59(69)45-11-5-8-36-9-6-13-53(75-61)55(36)45;/h5-21,23-25,27-34H,3-4H2,1-2H3,(H2,65,66,67,68,69,70,71,72);/q;+2/p-2/b41-34-,42-34-,47-44-,48-44-,56-49-,56-51-,57-50-,57-52-;
InChIKeyCKIFFTOCOXILRP-GTEBRQIWSA-L
MW1088.55 g/mol
LogP13.18
Rot. Bonds6

About zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate

zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate (PubChem CID 58971623) has the molecular formula C64H38N4O6S2Zn and a molecular weight of 1088.55 g/mol. Its IUPAC name is zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate.

Molecular Properties

Compound Namezinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate
PubChem CID58971623
Molecular FormulaC64H38N4O6S2Zn
Molecular Weight1088.55 g/mol
Exact Mass1086.15
IUPAC Namezinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c3nc(c(C#Cc4ccc5s/c(=c6\sc7cccc8cccc(c6=O)c87)c(=O)c6cccc4c56)c4ccc([n-]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C64H40N4O6S2.Zn/c1-3-73-63(71)39-18-14-37(15-19-39)56-49-27-24-41(65-49)34-42-25-28-50(66-42)57(38-16-20-40(21-17-38)64(72)74-4-2)52-32-30-48(68-52)44(47-29-31-51(56)67-47)26-22-35-23-33-54-58-43(35)10-7-12-46(58)60(70)62(76-54)61-59(69)45-11-5-8-36-9-6-13-53(75-61)55(36)45;/h5-21,23-25,27-34H,3-4H2,1-2H3,(H2,65,66,67,68,69,70,71,72);/q;+2/p-2/b41-34-,42-34-,47-44-,48-44-,56-49-,56-51-,57-50-,57-52-;
InChIKeyCKIFFTOCOXILRP-GTEBRQIWSA-L
XLogP13.18
TPSA140.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.55
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate with MolForge

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Related Compounds

dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
CID 146020191
tetrazinc;5-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]-15-[4-[15-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]-10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide
CID 165368231
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
zinc 5-(4-methylphenyl)-15-(4-octadecoxyphenyl)porphyrin-22,24-diide
CID 146998924
gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
CID 162468799
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate
CID 45113805
5,15-diphenylporphyrin-22,24-diide;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene;2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;platinum;bis(platinum(2+));5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 157362843
zinc 4-[10,15,20-tris(3,4,5-trimethoxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
CID 58019362
ethanol;rhodium(3+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 71524389
zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione
CID 10629153

Frequently Asked Questions

What is the IUPAC name of zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate?
The IUPAC name of zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate (CID 58971623) is zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate.
What is the SMILES notation for zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate?
The canonical SMILES for zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate is CCOC(=O)c1ccc(-c2c3nc(c(C#Cc4ccc5s/c(=c6\sc7cccc8cccc(c6=O)c87)c(=O)c6cccc4c56)c4ccc([n-]4)c(-c4ccc(C(=O)OCC)cc4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate?
The InChIKey is CKIFFTOCOXILRP-GTEBRQIWSA-L. The full InChI is InChI=1S/C64H40N4O6S2.Zn/c1-3-73-63(71)39-18-14-37(15-19-39)56-49-27-24-41(65-49)34-42-25-28-50(66-42)57(38-16-20-40(21-17-38)64(72)74-4-2)52-32-30-48(68-52)44(47-29-31-51(56)67-47)26-22-35-23-33-54-58-43(35)10-7-12-46(58)60(70)62(76-54)61-59(69)45-11-5-8-36-9-6-13-53(75-61)55(36)45;/h5-21,23-25,27-34H,3-4H2,1-2H3,(H2,65,66,67,68,69,70,71,72);/q;+2/p-2/b41-34-,42-34-,47-44-,48-44-,56-49-,56-51-,57-50-,57-52-;.
What are the key properties of zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate?
zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate has a molecular weight of 1088.55 g/mol, XLogP of 13.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate is sourced from PubChem (CID 58971623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).