4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C46H46F3N7RuS2 — CID 140687384

IUPAC4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESC/C=C/c1ccnc(-c2cc(/C=C/C)cc(-c3cc(/C=C/C)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C24H23N3.C21H23F3N3S.CNS.Ru/c1-4-7-18-10-12-25-21(14-18)23-16-20(9-6-3)17-24(27-23)22-15-19(8-5-2)11-13-26-22;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h4-17H,1-3H3;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b7-4+,8-5+,9-6+;8-7+,18-14-,26-20-;;
InChIKeyNSISDSCEYLJNHG-QNLSVJFYSA-N
MW919.12 g/mol
LogP14.37
Rot. Bonds14

About 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687384) has the molecular formula C46H46F3N7RuS2 and a molecular weight of 919.12 g/mol. Its IUPAC name is 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
PubChem CID140687384
Molecular FormulaC46H46F3N7RuS2
Molecular Weight919.12 g/mol
Exact Mass919.23
IUPAC Name4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESC/C=C/c1ccnc(-c2cc(/C=C/C)cc(-c3cc(/C=C/C)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C24H23N3.C21H23F3N3S.CNS.Ru/c1-4-7-18-10-12-25-21(14-18)23-16-20(9-6-3)17-24(27-23)22-15-19(8-5-2)11-13-26-22;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h4-17H,1-3H3;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b7-4+,8-5+,9-6+;8-7+,18-14-,26-20-;;
InChIKeyNSISDSCEYLJNHG-QNLSVJFYSA-N
XLogP14.37
TPSA121.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.12
LogP ≤ 514.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate with MolForge

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Related Compounds

7,7-Dibromo-4,5-bis(2,5-dimethylthiophen-3-yl)-10-(trifluoromethyl)-3-thia-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 139040143
1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
4,4'-Bis(5'-octyl-2.2'-bithiophen-5-yl)-2,2'-bipyridine
CID 57827853
Bis(2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);2-pyridin-2-ylpyridine;ruthenium(2+)
CID 58510471
(Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine
CID 138718093
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
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 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The IUPAC name of 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 140687384) is 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The canonical SMILES for 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is C/C=C/c1ccnc(-c2cc(/C=C/C)cc(-c3cc(/C=C/C)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The InChIKey is NSISDSCEYLJNHG-QNLSVJFYSA-N. The full InChI is InChI=1S/C24H23N3.C21H23F3N3S.CNS.Ru/c1-4-7-18-10-12-25-21(14-18)23-16-20(9-6-3)17-24(27-23)22-15-19(8-5-2)11-13-26-22;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h4-17H,1-3H3;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b7-4+,8-5+,9-6+;8-7+,18-14-,26-20-;;.
What are the key properties of 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 919.12 g/mol, XLogP of 14.37, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).