2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate

C34H21F3N6O7RuS2 — CID 145155984

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate
SMILESN#CSCn1cc(C(F)(F)F)cc1-c1ccc(-c2ccc(S)o2)cn1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru]
InChIInChI=1S/C18H11N3O6.C16H10F3N3OS2.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;17-16(18,19)11-5-13(22(7-11)9-25-8-20)12-2-1-10(6-21-12)14-3-4-15(24)23-14;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-7,24H,9H2;
InChIKeyCHMCSAYJRBXNIH-UHFFFAOYSA-N
MW847.77 g/mol
LogP7.59
Rot. Bonds9

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate (PubChem CID 145155984) has the molecular formula C34H21F3N6O7RuS2 and a molecular weight of 847.77 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate.

Molecular Properties

Compound Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate
PubChem CID145155984
Molecular FormulaC34H21F3N6O7RuS2
Molecular Weight847.77 g/mol
Exact Mass847.99
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate
SMILESN#CSCn1cc(C(F)(F)F)cc1-c1ccc(-c2ccc(S)o2)cn1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru]
InChIInChI=1S/C18H11N3O6.C16H10F3N3OS2.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;17-16(18,19)11-5-13(22(7-11)9-25-8-20)12-2-1-10(6-21-12)14-3-4-15(24)23-14;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-7,24H,9H2;
InChIKeyCHMCSAYJRBXNIH-UHFFFAOYSA-N
XLogP7.59
TPSA205.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.77
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate?
The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate (CID 145155984) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate.
What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate?
The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate is N#CSCn1cc(C(F)(F)F)cc1-c1ccc(-c2ccc(S)o2)cn1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru].
What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate?
The InChIKey is CHMCSAYJRBXNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O6.C16H10F3N3OS2.Ru/c22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;17-16(18,19)11-5-13(22(7-11)9-25-8-20)12-2-1-10(6-21-12)14-3-4-15(24)23-14;/h1-8H,(H,22,23)(H,24,25)(H,26,27);1-7,24H,9H2;.
What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate has a molecular weight of 847.77 g/mol, XLogP of 7.59, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium;[2-[5-(5-sulfanylfuran-2-yl)-2-pyridinyl]-4-(trifluoromethyl)pyrrol-1-yl]methyl thiocyanate is sourced from PubChem (CID 145155984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).