bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)

C40H22N4O8RuS4 — CID 87225162

IUPACbis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)
SMILESO=C([O-])c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1.O=C([O-])c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1.[Ru+2]
InChIInChI=1S/2C20H12N2O4S2.Ru/c2*23-19(24)17-3-1-15(27-17)11-5-7-21-13(9-11)14-10-12(6-8-22-14)16-2-4-18(28-16)20(25)26;/h2*1-10H,(H,23,24)(H,25,26);/q;;+2/p-2
InChIKeyRUWCLRYMBZWTTG-UHFFFAOYSA-L
MW915.97 g/mol
LogP7.32
Rot. Bonds10

About bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)

bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+) (PubChem CID 87225162) has the molecular formula C40H22N4O8RuS4 and a molecular weight of 915.97 g/mol. Its IUPAC name is bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+).

Molecular Properties

Compound Namebis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)
PubChem CID87225162
Molecular FormulaC40H22N4O8RuS4
Molecular Weight915.97 g/mol
Exact Mass915.94
IUPAC Namebis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)
SMILESO=C([O-])c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1.O=C([O-])c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1.[Ru+2]
InChIInChI=1S/2C20H12N2O4S2.Ru/c2*23-19(24)17-3-1-15(27-17)11-5-7-21-13(9-11)14-10-12(6-8-22-14)16-2-4-18(28-16)20(25)26;/h2*1-10H,(H,23,24)(H,25,26);/q;;+2/p-2
InChIKeyRUWCLRYMBZWTTG-UHFFFAOYSA-L
XLogP7.32
TPSA206.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.97
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)?
The IUPAC name of bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+) (CID 87225162) is bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+).
What is the SMILES notation for bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)?
The canonical SMILES for bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+) is O=C([O-])c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1.O=C([O-])c1ccc(-c2ccnc(-c3cc(-c4ccc(C(=O)O)s4)ccn3)c2)s1.[Ru+2].
What is the InChIKey of bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)?
The InChIKey is RUWCLRYMBZWTTG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H12N2O4S2.Ru/c2*23-19(24)17-3-1-15(27-17)11-5-7-21-13(9-11)14-10-12(6-8-22-14)16-2-4-18(28-16)20(25)26;/h2*1-10H,(H,23,24)(H,25,26);/q;;+2/p-2.
What are the key properties of bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+)?
bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+) has a molecular weight of 915.97 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[2-[4-(5-carboxythiophen-2-yl)-2-pyridinyl]-4-pyridinyl]thiophene-2-carboxylate);ruthenium(2+) is sourced from PubChem (CID 87225162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).