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

C42H42F3N7O2RuS2 — CID 140655782

IUPAC4-(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
SMILESCCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C25H31F3N3S.C16H11N3O2.CNS.Ru/c1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;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;/h13-17H,3-12H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2
InChIKeyLDZLILRASNNQMW-UHFFFAOYSA-N
MW899.04 g/mol
LogP11.65
Rot. Bonds15

About 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

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 (PubChem CID 140655782) has the molecular formula C42H42F3N7O2RuS2 and a molecular weight of 899.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID140655782
Molecular FormulaC42H42F3N7O2RuS2
Molecular Weight899.04 g/mol
Exact Mass899.18
IUPAC Name4-(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
SMILESCCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C25H31F3N3S.C16H11N3O2.CNS.Ru/c1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;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;/h13-17H,3-12H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2
InChIKeyLDZLILRASNNQMW-UHFFFAOYSA-N
XLogP11.65
TPSA138.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.04
LogP ≤ 511.65
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
Diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)
CID 139142022
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;chlororuthenium(1+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57937090
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 57937094
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510475
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;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
CID 140648705
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-[(E)-2-(5-hexylfuran-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 140648715
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
(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]ethenyl]penta-2,4-dien-1-imine;2-[6-[1-(prop-2-enylideneamino)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648722

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 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?
The InChIKey is LDZLILRASNNQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N3S.C16H11N3O2.CNS.Ru/c1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;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;/h13-17H,3-12H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2.
What are the key properties of 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?
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 has a molecular weight of 899.04 g/mol, XLogP of 11.65, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140655782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).