zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate

C68H56N12O8Zn — CID 135530185

IUPACzinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate
SMILESCOC(=O)CC/C1=C2\C=CC(=N2)/C(=C2/NC=CN2C)c2ccc([nH]2)/C(CCC(=O)OC)=C2/C=CC(=N2)/C(C#CC#Cc2c3nc(c(CCC(=O)OC)c4ccc([n-]4)c(-c4nccn4C)c4nc(c(CCC(=O)OC)c5ccc2[n-]5)C=C4)C=C3)=C2/C=CC1=N2.[Zn+2]
InChIInChI=1S/C68H56N12O8.Zn/c1-79-37-35-69-67(79)65-57-27-23-53(75-57)41(11-31-61(81)85-3)49-19-15-45(71-49)39(46-16-20-50(72-46)42(12-32-62(82)86-4)54-24-28-58(65)76-54)9-7-8-10-40-47-17-21-51(73-47)43(13-33-63(83)87-5)55-25-29-59(77-55)66(68-70-36-38-80(68)2)60-30-26-56(78-60)44(14-34-64(84)88-6)52-22-18-48(40)74-52;/h15-30,35-38H,11-14,31-34H2,1-6H3,(H2-2,69,70,71,72,73,74,75,76,77,78);/q-2;+2/b45-39-,46-39-,47-40-,48-40-,49-41-,50-42-,51-43-,52-44-,53-41-,54-42-,55-43-,56-44-,65-57+,65-58+,66-59+,66-60+;
InChIKeyDWTCHZSTWFCTPY-SWLNIMOSSA-N
MW1234.66 g/mol
LogP8.75
Rot. Bonds13

About zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate

zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate (PubChem CID 135530185) has the molecular formula C68H56N12O8Zn and a molecular weight of 1234.66 g/mol. Its IUPAC name is zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate.

Molecular Properties

Compound Namezinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate
PubChem CID135530185
Molecular FormulaC68H56N12O8Zn
Molecular Weight1234.66 g/mol
Exact Mass1232.36
IUPAC Namezinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate
SMILESCOC(=O)CC/C1=C2\C=CC(=N2)/C(=C2/NC=CN2C)c2ccc([nH]2)/C(CCC(=O)OC)=C2/C=CC(=N2)/C(C#CC#Cc2c3nc(c(CCC(=O)OC)c4ccc([n-]4)c(-c4nccn4C)c4nc(c(CCC(=O)OC)c5ccc2[n-]5)C=C4)C=C3)=C2/C=CC1=N2.[Zn+2]
InChIInChI=1S/C68H56N12O8.Zn/c1-79-37-35-69-67(79)65-57-27-23-53(75-57)41(11-31-61(81)85-3)49-19-15-45(71-49)39(46-16-20-50(72-46)42(12-32-62(82)86-4)54-24-28-58(65)76-54)9-7-8-10-40-47-17-21-51(73-47)43(13-33-63(83)87-5)55-25-29-59(77-55)66(68-70-36-38-80(68)2)60-30-26-56(78-60)44(14-34-64(84)88-6)52-22-18-48(40)74-52;/h15-30,35-38H,11-14,31-34H2,1-6H3,(H2-2,69,70,71,72,73,74,75,76,77,78);/q-2;+2/b45-39-,46-39-,47-40-,48-40-,49-41-,50-42-,51-43-,52-44-,53-41-,54-42-,55-43-,56-44-,65-57+,65-58+,66-59+,66-60+;
InChIKeyDWTCHZSTWFCTPY-SWLNIMOSSA-N
XLogP8.75
TPSA245.14 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.66
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-methyl-15-(1-methylimidazol-2-yl)-5-(3-methyl-1H-imidazol-2-ylidene)-20-(trifluoromethyl)-21H-porphyrin
CID 135988618
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
methyl 3-[20-imidazol-1-yl-15-(3-methoxy-3-oxopropyl)-10-(2-trimethylsilylethynyl)-21,24-dihydroporphyrin-5-yl]propanoate
CID 21041974
zinc S-[10-[3-(10-acetylsulfanyldecoxy)-5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)porphyrin-22,24-diid-5-yl]phenoxy]decyl] ethanethioate
CID 58820747
methyl 6-[2-[3-[[4-[10-heptyl-15,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]propyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]hexanoate
CID 136707580
zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
CID 56652116
ditert-butyl 4-[[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]-5-[10,20-diethyl-15-(1-methylimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 177495408
copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 636312
zinc 4-[2-[10,15,20-tris[2,4,6-tri(propan-2-yl)phenyl]porphyrin-22,24-diid-5-yl]ethynyl]phthalic acid
CID 71697152
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
ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
CID 102393326
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

Frequently Asked Questions

What is the IUPAC name of zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate?
The IUPAC name of zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate (CID 135530185) is zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate.
What is the SMILES notation for zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate?
The canonical SMILES for zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate is COC(=O)CC/C1=C2\C=CC(=N2)/C(=C2/NC=CN2C)c2ccc([nH]2)/C(CCC(=O)OC)=C2/C=CC(=N2)/C(C#CC#Cc2c3nc(c(CCC(=O)OC)c4ccc([n-]4)c(-c4nccn4C)c4nc(c(CCC(=O)OC)c5ccc2[n-]5)C=C4)C=C3)=C2/C=CC1=N2.[Zn+2].
What is the InChIKey of zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate?
The InChIKey is DWTCHZSTWFCTPY-SWLNIMOSSA-N. The full InChI is InChI=1S/C68H56N12O8.Zn/c1-79-37-35-69-67(79)65-57-27-23-53(75-57)41(11-31-61(81)85-3)49-19-15-45(71-49)39(46-16-20-50(72-46)42(12-32-62(82)86-4)54-24-28-58(65)76-54)9-7-8-10-40-47-17-21-51(73-47)43(13-33-63(83)87-5)55-25-29-59(77-55)66(68-70-36-38-80(68)2)60-30-26-56(78-60)44(14-34-64(84)88-6)52-22-18-48(40)74-52;/h15-30,35-38H,11-14,31-34H2,1-6H3,(H2-2,69,70,71,72,73,74,75,76,77,78);/q-2;+2/b45-39-,46-39-,47-40-,48-40-,49-41-,50-42-,51-43-,52-44-,53-41-,54-42-,55-43-,56-44-,65-57+,65-58+,66-59+,66-60+;.
What are the key properties of zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate?
zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate has a molecular weight of 1234.66 g/mol, XLogP of 8.75, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 3-[10-[4-[(15Z)-10,20-bis(3-methoxy-3-oxopropyl)-15-(3-methyl-1H-imidazol-2-ylidene)-23H-porphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-20-(1-methylimidazol-2-yl)porphyrin-22,24-diid-5-yl]propanoate is sourced from PubChem (CID 135530185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).