4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate

C58H57N5RuS5 — CID 58321418

IUPAC4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccc(-c2ccc(-c3cc[c-]c(-c4cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccn4)c3)s2)s1.Cc1ccnc(-c2cc(C)cc(-c3cc(C)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C39H40NS4.C18H17N3.CNS.Ru/c1-3-5-7-9-14-31-16-18-36(41-31)38-22-20-34(43-38)29-13-11-12-28(26-29)33-27-30(24-25-40-33)35-21-23-39(44-35)37-19-17-32(42-37)15-10-8-6-4-2;1-12-4-6-19-15(8-12)17-10-14(3)11-18(21-17)16-9-13(2)5-7-20-16;2-1-3;/h11,13,16-27H,3-10,14-15H2,1-2H3;4-11H,1-3H3;;/q-1;;-1;+2
InChIKeyQSWAUQYPEDUGSC-UHFFFAOYSA-N
MW1085.53 g/mol
LogP18.50
Rot. Bonds17

About 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate

4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate (PubChem CID 58321418) has the molecular formula C58H57N5RuS5 and a molecular weight of 1085.53 g/mol. Its IUPAC name is 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
PubChem CID58321418
Molecular FormulaC58H57N5RuS5
Molecular Weight1085.53 g/mol
Exact Mass1085.23
IUPAC Name4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccc(-c2ccc(-c3cc[c-]c(-c4cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccn4)c3)s2)s1.Cc1ccnc(-c2cc(C)cc(-c3cc(C)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C39H40NS4.C18H17N3.CNS.Ru/c1-3-5-7-9-14-31-16-18-36(41-31)38-22-20-34(43-38)29-13-11-12-28(26-29)33-27-30(24-25-40-33)35-21-23-39(44-35)37-19-17-32(42-37)15-10-8-6-4-2;1-12-4-6-19-15(8-12)17-10-14(3)11-18(21-17)16-9-13(2)5-7-20-16;2-1-3;/h11,13,16-27H,3-10,14-15H2,1-2H3;4-11H,1-3H3;;/q-1;;-1;+2
InChIKeyQSWAUQYPEDUGSC-UHFFFAOYSA-N
XLogP18.50
TPSA73.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.53
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate with MolForge

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Related Compounds

4,4'-Bis(5-hexyl-2-thienyl)-2,2'-bipyridyl
CID 58489257
1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
4,4'-Bis((e)-2-(5-hexylthiophen-2-yl)vinyl)-2,2'-bipyridine
CID 57831703
4,4'-Bis(5'-octyl-2.2'-bithiophen-5-yl)-2,2'-bipyridine
CID 57827853
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
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate (CID 58321418) is 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccc(-c2ccc(-c3cc[c-]c(-c4cc(-c5ccc(-c6ccc(CCCCCC)s6)s5)ccn4)c3)s2)s1.Cc1ccnc(-c2cc(C)cc(-c3cc(C)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is QSWAUQYPEDUGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40NS4.C18H17N3.CNS.Ru/c1-3-5-7-9-14-31-16-18-36(41-31)38-22-20-34(43-38)29-13-11-12-28(26-29)33-27-30(24-25-40-33)35-21-23-39(44-35)37-19-17-32(42-37)15-10-8-6-4-2;1-12-4-6-19-15(8-12)17-10-14(3)11-18(21-17)16-9-13(2)5-7-20-16;2-1-3;/h11,13,16-27H,3-10,14-15H2,1-2H3;4-11H,1-3H3;;/q-1;;-1;+2.
What are the key properties of 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1085.53 g/mol, XLogP of 18.50, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzene-6-id-1-yl]pyridine;4-methyl-2,6-bis(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 58321418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).