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

C39H31F3N8O2RuS2 — CID 140687401

IUPAC(E)-3-(2,6-dipyridin-2-yl-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/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(=O)O.[N-]=C=S.[Ru+2]
InChIInChI=1S/C19H19F3N3S.C19H12N4O2.CNS.Ru/c1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;1-20-18(19(24)25)12-13-10-16(14-6-2-4-8-21-14)23-17(11-13)15-7-3-5-9-22-15;2-1-3;/h7-12H,2-6H2,1H3;2-12H,(H,24,25);;/q-1;;-1;+2/b;18-12+;;
InChIKeyWXAQQAZNXMGRKS-NWZSRDPCSA-N
MW865.93 g/mol
LogP10.18
Rot. Bonds11

About (E)-3-(2,6-dipyridin-2-yl-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-(2,6-dipyridin-2-yl-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 140687401) has the molecular formula C39H31F3N8O2RuS2 and a molecular weight of 865.93 g/mol. Its IUPAC name is (E)-3-(2,6-dipyridin-2-yl-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-(2,6-dipyridin-2-yl-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 CID140687401
Molecular FormulaC39H31F3N8O2RuS2
Molecular Weight865.93 g/mol
Exact Mass866.10
IUPAC Name(E)-3-(2,6-dipyridin-2-yl-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/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(=O)O.[N-]=C=S.[Ru+2]
InChIInChI=1S/C19H19F3N3S.C19H12N4O2.CNS.Ru/c1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;1-20-18(19(24)25)12-13-10-16(14-6-2-4-8-21-14)23-17(11-13)15-7-3-5-9-22-15;2-1-3;/h7-12H,2-6H2,1H3;2-12H,(H,24,25);;/q-1;;-1;+2/b;18-12+;;
InChIKeyWXAQQAZNXMGRKS-NWZSRDPCSA-N
XLogP10.18
TPSA142.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.93
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dipyridin-2-yl-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-(2,6-dipyridin-2-yl-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 140687401) is (E)-3-(2,6-dipyridin-2-yl-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-(2,6-dipyridin-2-yl-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-(2,6-dipyridin-2-yl-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/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(=O)O.[N-]=C=S.[Ru+2].
What is the InChIKey of (E)-3-(2,6-dipyridin-2-yl-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 WXAQQAZNXMGRKS-NWZSRDPCSA-N. The full InChI is InChI=1S/C19H19F3N3S.C19H12N4O2.CNS.Ru/c1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;1-20-18(19(24)25)12-13-10-16(14-6-2-4-8-21-14)23-17(11-13)15-7-3-5-9-22-15;2-1-3;/h7-12H,2-6H2,1H3;2-12H,(H,24,25);;/q-1;;-1;+2/b;18-12+;;.
What are the key properties of (E)-3-(2,6-dipyridin-2-yl-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-(2,6-dipyridin-2-yl-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 865.93 g/mol, XLogP of 10.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dipyridin-2-yl-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 140687401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).