2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid

C34H29N2O4Te+ — CID 144799166

About 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid

2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid (PubChem CID 144799166) has the molecular formula C34H29N2O4Te+ and a molecular weight of 657.22 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid
• PubChem CID: 144799166
• Molecular Formula: C34H29N2O4Te+
• Molecular Weight: 657.22 g/mol
• Exact Mass: 659.12
• IUPAC Name: 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid
• SMILES: CC1(C)/C(=C/C=C/C=C/c2[te]c3ccccc3[n+]2C(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C34H28N2O4Te/c1-34(2)28(18-4-3-5-19-29-36(33(39)40)26-16-10-11-17-27(26)41-29)35(21-20-30(37)38)32-25-15-9-7-13-23(25)22-12-6-8-14-24(22)31(32)34/h3-19H,20-21H2,1-2H3,(H-,37,38,39,40)/p+1
• InChIKey: WXXSFWPFIGRGQZ-UHFFFAOYSA-O
• XLogP: 6.74
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.22
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid?

The IUPAC name of 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid (CID 144799166) is 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid.

What is the SMILES notation for 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid?

The canonical SMILES for 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid is CC1(C)/C(=C/C=C/C=C/c2[te]c3ccccc3[n+]2C(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid?

The InChIKey is WXXSFWPFIGRGQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H28N2O4Te/c1-34(2)28(18-4-3-5-19-29-36(33(39)40)26-16-10-11-17-27(26)41-29)35(21-20-30(37)38)32-25-15-9-7-13-23(25)22-12-6-8-14-24(22)31(32)34/h3-19H,20-21H2,1-2H3,(H-,37,38,39,40)/p+1.

What are the key properties of 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid?

2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid has a molecular weight of 657.22 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid is sourced from PubChem (CID 144799166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).