prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate

C76H66N12O8 — CID 21041967

IUPACprop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate
SMILESC=CCOC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(=O)OCC=C)c3nc(c(-c4cccc(-c5c6nc(c(CCC(=O)OCC=C)c7ccc([nH]7)c(-n7ccnc7)c7nc(c(CCC(=O)OCC=C)c8ccc5[nH]8)C=C7)C=C6)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C76H66N12O8/c1-5-40-93-69(89)32-12-49-53-16-24-61(79-53)73(62-25-17-54(80-62)50(13-33-70(90)94-41-6-2)58-21-29-66(84-58)75(87-38-36-77-45-87)65-28-20-57(49)83-65)47-10-9-11-48(44-47)74-63-26-18-55(81-63)51(14-34-71(91)95-42-7-3)59-22-30-67(85-59)76(88-39-37-78-46-88)68-31-23-60(86-68)52(56-19-27-64(74)82-56)15-35-72(92)96-43-8-4/h5-11,16-31,36-39,44-46,79,81,84,86H,1-4,12-15,32-35,40-43H2/b53-49-,54-50-,55-51-,56-52-,57-49-,58-50-,59-51-,60-52-,73-61-,73-62-,74-63-,74-64-,75-65+,75-66+,76-67+,76-68+
InChIKeyPCMMPGVAYQJUBW-MXPGKKTESA-N
MW1275.44 g/mol
LogP13.98
Rot. Bonds24

About prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate

prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate (PubChem CID 21041967) has the molecular formula C76H66N12O8 and a molecular weight of 1275.44 g/mol. Its IUPAC name is prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate
PubChem CID21041967
Molecular FormulaC76H66N12O8
Molecular Weight1275.44 g/mol
Exact Mass1274.51
IUPAC Nameprop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate
SMILESC=CCOC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(=O)OCC=C)c3nc(c(-c4cccc(-c5c6nc(c(CCC(=O)OCC=C)c7ccc([nH]7)c(-n7ccnc7)c7nc(c(CCC(=O)OCC=C)c8ccc5[nH]8)C=C7)C=C6)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C76H66N12O8/c1-5-40-93-69(89)32-12-49-53-16-24-61(79-53)73(62-25-17-54(80-62)50(13-33-70(90)94-41-6-2)58-21-29-66(84-58)75(87-38-36-77-45-87)65-28-20-57(49)83-65)47-10-9-11-48(44-47)74-63-26-18-55(81-63)51(14-34-71(91)95-42-7-3)59-22-30-67(85-59)76(88-39-37-78-46-88)68-31-23-60(86-68)52(56-19-27-64(74)82-56)15-35-72(92)96-43-8-4/h5-11,16-31,36-39,44-46,79,81,84,86H,1-4,12-15,32-35,40-43H2/b53-49-,54-50-,55-51-,56-52-,57-49-,58-50-,59-51-,60-52-,73-61-,73-62-,74-63-,74-64-,75-65+,75-66+,76-67+,76-68+
InChIKeyPCMMPGVAYQJUBW-MXPGKKTESA-N
XLogP13.98
TPSA255.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.44
LogP ≤ 513.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate?
The IUPAC name of prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate (CID 21041967) is prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate.
What is the SMILES notation for prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate?
The canonical SMILES for prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate is C=CCOC(=O)CCc1c2nc(c(-n3ccnc3)c3ccc([nH]3)c(CCC(=O)OCC=C)c3nc(c(-c4cccc(-c5c6nc(c(CCC(=O)OCC=C)c7ccc([nH]7)c(-n7ccnc7)c7nc(c(CCC(=O)OCC=C)c8ccc5[nH]8)C=C7)C=C6)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate?
The InChIKey is PCMMPGVAYQJUBW-MXPGKKTESA-N. The full InChI is InChI=1S/C76H66N12O8/c1-5-40-93-69(89)32-12-49-53-16-24-61(79-53)73(62-25-17-54(80-62)50(13-33-70(90)94-41-6-2)58-21-29-66(84-58)75(87-38-36-77-45-87)65-28-20-57(49)83-65)47-10-9-11-48(44-47)74-63-26-18-55(81-63)51(14-34-71(91)95-42-7-3)59-22-30-67(85-59)76(88-39-37-78-46-88)68-31-23-60(86-68)52(56-19-27-64(74)82-56)15-35-72(92)96-43-8-4/h5-11,16-31,36-39,44-46,79,81,84,86H,1-4,12-15,32-35,40-43H2/b53-49-,54-50-,55-51-,56-52-,57-49-,58-50-,59-51-,60-52-,73-61-,73-62-,74-63-,74-64-,75-65+,75-66+,76-67+,76-68+.
What are the key properties of prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate?
prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate has a molecular weight of 1275.44 g/mol, XLogP of 13.98, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[10-imidazol-1-yl-20-[3-[15-imidazol-1-yl-10,20-bis(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]phenyl]-15-(3-oxo-3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]propanoate is sourced from PubChem (CID 21041967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).