(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C46H33F3N10O4RuS2 — CID 140687345

IUPAC(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3cc(/C=C/C#N)ccn3)n2)c1)C(=O)O.[N-]=C=S.[Ru+2]
InChIInChI=1S/C26H14N6O4.C19H19F3N3S.CNS.Ru/c1-28-23(25(33)34)12-17-6-9-31-20(11-17)22-14-18(15-24(29-2)26(35)36)13-21(32-22)19-10-16(4-3-7-27)5-8-30-19;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-6,8-15H,(H,33,34)(H,35,36);7-12H,2-6H2,1H3;;/q;2*-1;+2/b4-3+,23-12+,24-15+;;;
InChIKeyVSCBCHNVGQSQDV-VBPKZPBXSA-N
MW1012.03 g/mol
LogP11.06
Rot. Bonds14

About (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140687345) has the molecular formula C46H33F3N10O4RuS2 and a molecular weight of 1012.03 g/mol. Its IUPAC name is (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID140687345
Molecular FormulaC46H33F3N10O4RuS2
Molecular Weight1012.03 g/mol
Exact Mass1012.11
IUPAC Name(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3cc(/C=C/C#N)ccn3)n2)c1)C(=O)O.[N-]=C=S.[Ru+2]
InChIInChI=1S/C26H14N6O4.C19H19F3N3S.CNS.Ru/c1-28-23(25(33)34)12-17-6-9-31-20(11-17)22-14-18(15-24(29-2)26(35)36)13-21(32-22)19-10-16(4-3-7-27)5-8-30-19;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-6,8-15H,(H,33,34)(H,35,36);7-12H,2-6H2,1H3;;/q;2*-1;+2/b4-3+,23-12+,24-15+;;;
InChIKeyVSCBCHNVGQSQDV-VBPKZPBXSA-N
XLogP11.06
TPSA207.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.03
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate with MolForge

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Related Compounds

2,6-Dipyridin-2-ylpyridine;4-(5-hexylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140578643
2,6-Dipyridin-2-ylpyridine;4-[5-(2-ethylhexyl)thiophen-2-yl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+)
CID 140578649
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
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
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(Z)-2-methylidene-4-[(6-pyridin-2-yl-2-pyridinyl)methylideneamino]but-3-enoic acid;ruthenium(2+);isothiocyanate
CID 140648744
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
2-[5-(5-Hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140655771
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-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-6-pyridin-2-ylpyridine;ruthenium(2+);isothiocyanate
CID 140655778

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140687345) is (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3cc(/C=C/C#N)ccn3)n2)c1)C(=O)O.[N-]=C=S.[Ru+2].
What is the InChIKey of (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is VSCBCHNVGQSQDV-VBPKZPBXSA-N. The full InChI is InChI=1S/C26H14N6O4.C19H19F3N3S.CNS.Ru/c1-28-23(25(33)34)12-17-6-9-31-20(11-17)22-14-18(15-24(29-2)26(35)36)13-21(32-22)19-10-16(4-3-7-27)5-8-30-19;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-6,8-15H,(H,33,34)(H,35,36);7-12H,2-6H2,1H3;;/q;2*-1;+2/b4-3+,23-12+,24-15+;;;.
What are the key properties of (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1012.03 g/mol, XLogP of 11.06, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).