3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid

C37H29N2O4SeTe+ — CID 58471151

About 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid

3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid (PubChem CID 58471151) has the molecular formula C37H29N2O4SeTe+ and a molecular weight of 772.21 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid
• PubChem CID: 58471151
• Molecular Formula: C37H29N2O4SeTe+
• Molecular Weight: 772.21 g/mol
• Exact Mass: 775.03
• IUPAC Name: 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid
• SMILES: O=COCC[n+]1c(/C=C/C=C/C=C2/[Se]c3c(c4ccccc4c4ccccc34)N2CCC(=O)O)[te]c2ccc3ccccc3c21
• InChI: InChI=1S/C37H28N2O4SeTe/c40-24-43-23-22-39-33(45-31-19-18-25-10-4-5-11-26(25)35(31)39)17-3-1-2-16-32-38(21-20-34(41)42)36-29-14-8-6-12-27(29)28-13-7-9-15-30(28)37(36)44-32/h1-19,24H,20-23H2/p+1
• InChIKey: LKUMSLGMCQPOBI-UHFFFAOYSA-O
• XLogP: 5.55
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.21
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid?

The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid (CID 58471151) is 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid is O=COCC[n+]1c(/C=C/C=C/C=C2/[Se]c3c(c4ccccc4c4ccccc34)N2CCC(=O)O)[te]c2ccc3ccccc3c21.

What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid?

The InChIKey is LKUMSLGMCQPOBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H28N2O4SeTe/c40-24-43-23-22-39-33(45-31-19-18-25-10-4-5-11-26(25)35(31)39)17-3-1-2-16-32-38(21-20-34(41)42)36-29-14-8-6-12-27(29)28-13-7-9-15-30(28)37(36)44-32/h1-19,24H,20-23H2/p+1.

What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid?

3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid has a molecular weight of 772.21 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid is sourced from PubChem (CID 58471151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).