(Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C38H31F3N8RuS2 — CID 140687328

IUPAC(Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;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.N#C/C=C\c1cc(-c2ccccn2)nc(-c2ccccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C19H19F3N3S.C18H12N4.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;19-9-5-6-14-12-17(15-7-1-3-10-20-15)22-18(13-14)16-8-2-4-11-21-16;2-1-3;/h7-12H,2-6H2,1H3;1-8,10-13H;;/q-1;;-1;+2/b;6-5-;;
InChIKeyHREVQRFSIALTPX-IMZIEXLQSA-N
MW821.92 g/mol
LogP10.37
Rot. Bonds10

About (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

(Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140687328) has the molecular formula C38H31F3N8RuS2 and a molecular weight of 821.92 g/mol. Its IUPAC name is (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name(Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID140687328
Molecular FormulaC38H31F3N8RuS2
Molecular Weight821.92 g/mol
Exact Mass822.11
IUPAC Name(Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;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.N#C/C=C\c1cc(-c2ccccn2)nc(-c2ccccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C19H19F3N3S.C18H12N4.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;19-9-5-6-14-12-17(15-7-1-3-10-20-15)22-18(13-14)16-8-2-4-11-21-16;2-1-3;/h7-12H,2-6H2,1H3;1-8,10-13H;;/q-1;;-1;+2/b;6-5-;;
InChIKeyHREVQRFSIALTPX-IMZIEXLQSA-N
XLogP10.37
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.92
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 58510484
CID 58510484
2-[2-Methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510488
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729586
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729592
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
4-[5-[2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-yl]-N,N-diphenylaniline;2,6-dipyridin-2-ylpyridine;ruthenium(2+)
CID 140578646
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
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-[(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
2,6-Dipyridin-2-ylpyridine;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140655787
4-(3,5-Dihexylthiophen-2-yl)-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 140655798
2,6-bis[4-[(E)-but-1-enyl]-2-pyridinyl]-4-ethylpyridine;chlororuthenium(1+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide
CID 140687208

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140687328) is (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;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.N#C/C=C\c1cc(-c2ccccn2)nc(-c2ccccn2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is HREVQRFSIALTPX-IMZIEXLQSA-N. The full InChI is InChI=1S/C19H19F3N3S.C18H12N4.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;19-9-5-6-14-12-17(15-7-1-3-10-20-15)22-18(13-14)16-8-2-4-11-21-16;2-1-3;/h7-12H,2-6H2,1H3;1-8,10-13H;;/q-1;;-1;+2/b;6-5-;;.
What are the key properties of (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
(Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 821.92 g/mol, XLogP of 10.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-dipyridin-2-yl-4-pyridinyl)prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).