methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate

C66H54N12O8 — CID 25083358

IUPACmethyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate
SMILESCOC(=O)CCc1c2nc(c(C#CC#Cc3c4nc(c(CCC(=O)OC)c5ccc([nH]5)c(-n5ccnc5)c5ccc([nH]5)c(CCC(=O)OC)c5nc3C=C5)C=C4)c3nc(c(CCC(=O)OC)c4ccc([nH]4)c(-n4ccnc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C66H54N12O8/c1-83-61(79)29-9-41-49-17-13-45(69-49)39(46-14-18-50(70-46)42(10-30-62(80)84-2)54-22-26-58(74-54)65(77-35-33-67-37-77)57-25-21-53(41)73-57)7-5-6-8-40-47-15-19-51(71-47)43(11-31-63(81)85-3)55-23-27-59(75-55)66(78-36-34-68-38-78)60-28-24-56(76-60)44(12-32-64(82)86-4)52-20-16-48(40)72-52/h13-28,33-38,73-76H,9-12,29-32H2,1-4H3/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+
InChIKeyUJKQSILGPLLGIW-FTAXIMAMSA-N
MW1143.23 g/mol
LogP9.82
Rot. Bonds14

About methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate

methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate (PubChem CID 25083358) has the molecular formula C66H54N12O8 and a molecular weight of 1143.23 g/mol. Its IUPAC name is methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate
PubChem CID25083358
Molecular FormulaC66H54N12O8
Molecular Weight1143.23 g/mol
Exact Mass1142.42
IUPAC Namemethyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate
SMILESCOC(=O)CCc1c2nc(c(C#CC#Cc3c4nc(c(CCC(=O)OC)c5ccc([nH]5)c(-n5ccnc5)c5ccc([nH]5)c(CCC(=O)OC)c5nc3C=C5)C=C4)c3nc(c(CCC(=O)OC)c4ccc([nH]4)c(-n4ccnc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C66H54N12O8/c1-83-61(79)29-9-41-49-17-13-45(69-49)39(46-14-18-50(70-46)42(10-30-62(80)84-2)54-22-26-58(74-54)65(77-35-33-67-37-77)57-25-21-53(41)73-57)7-5-6-8-40-47-15-19-51(71-47)43(11-31-63(81)85-3)55-23-27-59(75-55)66(78-36-34-68-38-78)60-28-24-56(76-60)44(12-32-64(82)86-4)52-20-16-48(40)72-52/h13-28,33-38,73-76H,9-12,29-32H2,1-4H3/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+
InChIKeyUJKQSILGPLLGIW-FTAXIMAMSA-N
XLogP9.82
TPSA255.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.23
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate?
The IUPAC name of methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate (CID 25083358) is methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate?
The canonical SMILES for methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate is COC(=O)CCc1c2nc(c(C#CC#Cc3c4nc(c(CCC(=O)OC)c5ccc([nH]5)c(-n5ccnc5)c5ccc([nH]5)c(CCC(=O)OC)c5nc3C=C5)C=C4)c3nc(c(CCC(=O)OC)c4ccc([nH]4)c(-n4ccnc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate?
The InChIKey is UJKQSILGPLLGIW-FTAXIMAMSA-N. The full InChI is InChI=1S/C66H54N12O8/c1-83-61(79)29-9-41-49-17-13-45(69-49)39(46-14-18-50(70-46)42(10-30-62(80)84-2)54-22-26-58(74-54)65(77-35-33-67-37-77)57-25-21-53(41)73-57)7-5-6-8-40-47-15-19-51(71-47)43(11-31-63(81)85-3)55-23-27-59(75-55)66(78-36-34-68-38-78)60-28-24-56(76-60)44(12-32-64(82)86-4)52-20-16-48(40)72-52/h13-28,33-38,73-76H,9-12,29-32H2,1-4H3/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 methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate?
methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate has a molecular weight of 1143.23 g/mol, XLogP of 9.82, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[20-imidazol-1-yl-10-[4-[15-imidazol-1-yl-10,20-bis(3-methoxy-3-oxopropyl)-23,24-dihydroporphyrin-5-yl]buta-1,3-diynyl]-15-(3-methoxy-3-oxopropyl)-21,24-dihydroporphyrin-5-yl]propanoate is sourced from PubChem (CID 25083358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).