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

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).