4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C37H33N7O2RuS2 — CID 140648703

IUPAC4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccc(/C=C/c2ccnc(-c3ncc[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C20H22N3S.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-17-9-10-18(24-17)8-7-16-11-12-21-19(15-16)20-22-13-14-23-20;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h7-15H,2-6H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b8-7+;;;
InChIKeyICKNXLBEHJEFBQ-SYVONOGFSA-N
MW772.92 g/mol
LogP9.02
Rot. Bonds11

About 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140648703) has the molecular formula C37H33N7O2RuS2 and a molecular weight of 772.92 g/mol. Its IUPAC name is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
PubChem CID140648703
Molecular FormulaC37H33N7O2RuS2
Molecular Weight772.92 g/mol
Exact Mass773.12
IUPAC Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccc(/C=C/c2ccnc(-c3ncc[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C20H22N3S.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-17-9-10-18(24-17)8-7-16-11-12-21-19(15-16)20-22-13-14-23-20;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h7-15H,2-6H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b8-7+;;;
InChIKeyICKNXLBEHJEFBQ-SYVONOGFSA-N
XLogP9.02
TPSA138.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.92
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Cis-bis(isothiocyanato)(2,2 inverted exclamation marka-bipyridyl-4,4 inverted exclamation marka-dicarboxylato)(4,4 inverted exclamation marka-bis(5-hexylthiophen-2-yl)-2,2 inverted exclamation marka-bipyridyl)ruthenium(II)
CID 58489256
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
4-(10-Hexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648699
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648712
4-(5-Hept-1-ynylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648718
N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648738
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
CID 140648740
5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648748
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-id-3-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648750
4-(3-Pentadecylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655774
4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655777
4-(3,5-Dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655782

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?
The IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140648703) is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.
What is the SMILES notation for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?
The canonical SMILES for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCCCc1ccc(/C=C/c2ccnc(-c3ncc[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?
The InChIKey is ICKNXLBEHJEFBQ-SYVONOGFSA-N. The full InChI is InChI=1S/C20H22N3S.C16H11N3O2.CNS.Ru/c1-2-3-4-5-6-17-9-10-18(24-17)8-7-16-11-12-21-19(15-16)20-22-13-14-23-20;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h7-15H,2-6H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b8-7+;;;.
What are the key properties of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 772.92 g/mol, XLogP of 9.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-imidazol-3-id-2-ylpyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140648703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).