3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid
C164H124N8O18S2Se2Te2+4 — CID 158891051
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid
SMILESO=COCCN1/C(=C\C=C\C=C\c2[se]c3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)[Se]c2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2[te]c3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)[Te]c2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2oc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Oc2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2sc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Sc2c1c1ccccc1c1ccccc21
InChIInChI=1S/C41H30N2O6.C41H30N2O4S2.C41H30N2O4Se2.C41H30N2O4Te2/c4*44-26-47-25-24-43-36(49-41-34-19-11-7-15-30(34)28-13-5-9-17-32(28)39(41)43)21-3-1-2-20-35-42(23-22-37(45)46)38-31-16-8-4-12-27(31)29-14-6-10-18-33(29)40(38)48-35/h4*1-21,26H,22-25H2/p+4
InChIKeyJEFWZVCHZDPQML-UHFFFAOYSA-R
MW2972.09 g/mol
LogP31.17
Rot. Bonds40
About 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid
3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid (PubChem CID 158891051) has the molecular formula C164H124N8O18S2Se2Te2+4 and a molecular weight of 2972.09 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid.
Molecular Properties
| Compound Name | 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid |
|---|---|
| PubChem CID | 158891051 |
| Molecular Formula | C164H124N8O18S2Se2Te2+4 |
| Molecular Weight | 2972.09 g/mol |
| Exact Mass | 2976.49 |
| IUPAC Name | 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid |
| SMILES | O=COCCN1/C(=C\C=C\C=C\c2[se]c3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)[Se]c2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2[te]c3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)[Te]c2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2oc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Oc2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2sc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Sc2c1c1ccccc1c1ccccc21 |
| InChI | InChI=1S/C41H30N2O6.C41H30N2O4S2.C41H30N2O4Se2.C41H30N2O4Te2/c4*44-26-47-25-24-43-36(49-41-34-19-11-7-15-30(34)28-13-5-9-17-32(28)39(41)43)21-3-1-2-20-35-42(23-22-37(45)46)38-31-16-8-4-12-27(31)29-14-6-10-18-33(29)40(38)48-35/h4*1-21,26H,22-25H2/p+4 |
| InChIKey | JEFWZVCHZDPQML-UHFFFAOYSA-R |
| XLogP | 31.17 |
| TPSA | 305.25 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 196 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2972.09 |
| LogP ≤ 5 | 31.17 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid (CID 158891051) is 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid is O=COCCN1/C(=C\C=C\C=C\c2[se]c3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)[Se]c2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2[te]c3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)[Te]c2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2oc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Oc2c1c1ccccc1c1ccccc21.O=COCCN1/C(=C\C=C\C=C\c2sc3c4ccccc4c4ccccc4c3[n+]2CCC(=O)O)Sc2c1c1ccccc1c1ccccc21.
What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid?
The InChIKey is JEFWZVCHZDPQML-UHFFFAOYSA-R. The full InChI is InChI=1S/C41H30N2O6.C41H30N2O4S2.C41H30N2O4Se2.C41H30N2O4Te2/c4*44-26-47-25-24-43-36(49-41-34-19-11-7-15-30(34)28-13-5-9-17-32(28)39(41)43)21-3-1-2-20-35-42(23-22-37(45)46)38-31-16-8-4-12-27(31)29-14-6-10-18-33(29)40(38)48-35/h4*1-21,26H,22-25H2/p+4.
What are the key properties of 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid?
3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid has a molecular weight of 2972.09 g/mol, XLogP of 31.17, 40 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 158891051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158891051 — identifiers, structure, computed properties (public domain)
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