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

C44H48ClF3N6RuS — CID 140687208

IUPAC2,6-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
SMILESCC/C=C/c1ccnc(-c2cc(CC)cc(-c3cc(/C=C/CC)ccn3)n2)c1.Cl[Ru+].[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F
InChIInChI=1S/C25H27N3.C19H21F3N3S.ClH.Ru/c1-4-7-9-20-11-13-26-22(17-20)24-15-19(6-3)16-25(28-24)23-18-21(10-8-5-2)12-14-27-23;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;;/h7-18H,4-6H2,1-3H3;7-12,23-24H,2-6H2,1H3;1H;/q;-1;;+2/p-1/b9-7+,10-8+;15-12-,24-17-;;
InChIKeyFYCBGRPJJRNZRP-AWRXOIJXSA-M
MW886.49 g/mol
LogP14.21
Rot. Bonds15

About 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

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 (PubChem CID 140687208) has the molecular formula C44H48ClF3N6RuS and a molecular weight of 886.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6-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
PubChem CID140687208
Molecular FormulaC44H48ClF3N6RuS
Molecular Weight886.49 g/mol
Exact Mass886.23
IUPAC Name2,6-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
SMILESCC/C=C/c1ccnc(-c2cc(CC)cc(-c3cc(/C=C/CC)ccn3)n2)c1.Cl[Ru+].[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F
InChIInChI=1S/C25H27N3.C19H21F3N3S.ClH.Ru/c1-4-7-9-20-11-13-26-22(17-20)24-15-19(6-3)16-25(28-24)23-18-21(10-8-5-2)12-14-27-23;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;;/h7-18H,4-6H2,1-3H3;7-12,23-24H,2-6H2,1H3;1H;/q;-1;;+2/p-1/b9-7+,10-8+;15-12-,24-17-;;
InChIKeyFYCBGRPJJRNZRP-AWRXOIJXSA-M
XLogP14.21
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.49
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
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
[(E)-2-[2,6-bis[4-[(Z)-3,3,3-trifluoro-1-formyloxyprop-1-en-2-yl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;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 140687214
[(1E,3E)-4-[2-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;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 140687230
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687252
[(E)-2-[2,6-bis[4-[(E)-2-formyloxyethenyl]-5-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethenyl] formate;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 140687262
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)thiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 140687280

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C/c1ccnc(-c2cc(CC)cc(-c3cc(/C=C/CC)ccn3)n2)c1.Cl[Ru+].[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FYCBGRPJJRNZRP-AWRXOIJXSA-M. The full InChI is InChI=1S/C25H27N3.C19H21F3N3S.ClH.Ru/c1-4-7-9-20-11-13-26-22(17-20)24-15-19(6-3)16-25(28-24)23-18-21(10-8-5-2)12-14-27-23;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;;/h7-18H,4-6H2,1-3H3;7-12,23-24H,2-6H2,1H3;1H;/q;-1;;+2/p-1/b9-7+,10-8+;15-12-,24-17-;;.
What are the key properties of 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?
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 has a molecular weight of 886.49 g/mol, XLogP of 14.21, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140687208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).