5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid

C26H16N2O4S2 — CID 58250342

IUPAC5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(C(=O)O)s4)ccnc23)s1
InChIInChI=1S/C26H16N2O4S2/c29-25(30)21-9-5-17(33-21)3-1-15-11-13-27-23-19(15)7-8-20-16(12-14-28-24(20)23)2-4-18-6-10-22(34-18)26(31)32/h1-14H,(H,29,30)(H,31,32)/b3-1+,4-2+
InChIKeyYMYZKQBYPMVVDZ-ZPUQHVIOSA-N
MW484.56 g/mol
LogP6.64
Rot. Bonds6

About 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid

5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid (PubChem CID 58250342) has the molecular formula C26H16N2O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid
PubChem CID58250342
Molecular FormulaC26H16N2O4S2
Molecular Weight484.56 g/mol
Exact Mass484.06
IUPAC Name5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(C(=O)O)s4)ccnc23)s1
InChIInChI=1S/C26H16N2O4S2/c29-25(30)21-9-5-17(33-21)3-1-15-11-13-27-23-19(15)7-8-20-16(12-14-28-24(20)23)2-4-18-6-10-22(34-18)26(31)32/h1-14H,(H,29,30)(H,31,32)/b3-1+,4-2+
InChIKeyYMYZKQBYPMVVDZ-ZPUQHVIOSA-N
XLogP6.64
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid (CID 58250342) is 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(C(=O)O)s4)ccnc23)s1.
What is the InChIKey of 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid?
The InChIKey is YMYZKQBYPMVVDZ-ZPUQHVIOSA-N. The full InChI is InChI=1S/C26H16N2O4S2/c29-25(30)21-9-5-17(33-21)3-1-15-11-13-27-23-19(15)7-8-20-16(12-14-28-24(20)23)2-4-18-6-10-22(34-18)26(31)32/h1-14H,(H,29,30)(H,31,32)/b3-1+,4-2+.
What are the key properties of 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid?
5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[7-[(E)-2-(5-carboxythiophen-2-yl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58250342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).