zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate

C58H68N4O4Zn — CID 139261957

IUPACzinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCCCCCCCCCCCc1c2nc(c(-c3ccc(C(=O)OC)cc3)c3ccc([n-]3)c(-c3ccc(C(=O)OC)cc3)c3nc(c(CCCCCCCCCCC)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C58H69N4O4.Zn/c1-5-7-9-11-13-15-17-19-21-23-45-47-33-34-48(59-47)46(24-22-20-18-16-14-12-10-8-6-2)50-36-38-52(61-50)56(42-27-31-44(32-28-42)58(64)66-4)54-40-39-53(62-54)55(51-37-35-49(45)60-51)41-25-29-43(30-26-41)57(63)65-3;/h25-40H,5-24H2,1-4H3,(H-,59,60,61,62,63,64);/q-1;+2/p-1/b47-45-,48-46-,49-45-,50-46-,55-51-,55-53-,56-52-,56-54-;
InChIKeyXWZOOAQESZEFMI-QJDUKANQSA-M
MW950.60 g/mol
LogP14.97
Rot. Bonds24

About zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate

zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 139261957) has the molecular formula C58H68N4O4Zn and a molecular weight of 950.60 g/mol. Its IUPAC name is zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

Compound Namezinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate
PubChem CID139261957
Molecular FormulaC58H68N4O4Zn
Molecular Weight950.60 g/mol
Exact Mass948.45
IUPAC Namezinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate
SMILESCCCCCCCCCCCc1c2nc(c(-c3ccc(C(=O)OC)cc3)c3ccc([n-]3)c(-c3ccc(C(=O)OC)cc3)c3nc(c(CCCCCCCCCCC)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C58H69N4O4.Zn/c1-5-7-9-11-13-15-17-19-21-23-45-47-33-34-48(59-47)46(24-22-20-18-16-14-12-10-8-6-2)50-36-38-52(61-50)56(42-27-31-44(32-28-42)58(64)66-4)54-40-39-53(62-54)55(51-37-35-49(45)60-51)41-25-29-43(30-26-41)57(63)65-3;/h25-40H,5-24H2,1-4H3,(H-,59,60,61,62,63,64);/q-1;+2/p-1/b47-45-,48-46-,49-45-,50-46-,55-51-,55-53-,56-52-,56-54-;
InChIKeyXWZOOAQESZEFMI-QJDUKANQSA-M
XLogP14.97
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.60
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2,6-diphenylpyridine-4-carboxylate
CID 12183952
methyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 738399
3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic Acid
CID 2083613
manganese(III)-tetrakis(4-benzoic acid)porphyrin
CID 135961166
8-(4-(Methoxycarbonyl)phenyl)-1,3,5,7-tetramethyl-4,4-difluoro-3a, 4a-diaza-4-bora-s-indacene
CID 73353679
CID 16667712
CID 16667712
Ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate
CID 2742174
Methyl 4-(2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate
CID 73350710
4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoic acid
CID 102150781
Ethyl 5-(3-azidophenyl)-2-methyl-1-phenyl-pyrrole-3-carboxylate
CID 491834
Mntbap
CID 6610341
Mn(III)TBAP (chloride)
CID 16760566

Frequently Asked Questions

What is the IUPAC name of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate?
The IUPAC name of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate (CID 139261957) is zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate.
What is the SMILES notation for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate?
The canonical SMILES for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate is CCCCCCCCCCCc1c2nc(c(-c3ccc(C(=O)OC)cc3)c3ccc([n-]3)c(-c3ccc(C(=O)OC)cc3)c3nc(c(CCCCCCCCCCC)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].
What is the InChIKey of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate?
The InChIKey is XWZOOAQESZEFMI-QJDUKANQSA-M. The full InChI is InChI=1S/C58H69N4O4.Zn/c1-5-7-9-11-13-15-17-19-21-23-45-47-33-34-48(59-47)46(24-22-20-18-16-14-12-10-8-6-2)50-36-38-52(61-50)56(42-27-31-44(32-28-42)58(64)66-4)54-40-39-53(62-54)55(51-37-35-49(45)60-51)41-25-29-43(30-26-41)57(63)65-3;/h25-40H,5-24H2,1-4H3,(H-,59,60,61,62,63,64);/q-1;+2/p-1/b47-45-,48-46-,49-45-,50-46-,55-51-,55-53-,56-52-,56-54-;.
What are the key properties of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate?
zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 950.60 g/mol, XLogP of 14.97, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-di(undecyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 139261957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).