4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C96H108N6O8RuS2 — CID 58174943

IUPAC4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCCCCC(CC)COc1ccc(-c2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc(-c6ccc(OCC(CC)CCCC)cc6)cc(-c6ccc(OCC(CC)CCCC)cc6)c5)ccn4)c3)cc(-c3ccc(OCC(CC)CCCC)cc3)c2)cc1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C82H100N2O4.C12H8N2O4.2CNS.Ru/c1-9-17-21-61(13-5)57-85-77-37-29-69(30-38-77)73-49-67(50-74(55-73)70-31-39-78(40-32-70)86-58-62(14-6)22-18-10-2)27-25-65-45-47-83-81(53-65)82-54-66(46-48-84-82)26-28-68-51-75(71-33-41-79(42-34-71)87-59-63(15-7)23-19-11-3)56-76(52-68)72-35-43-80(44-36-72)88-60-64(16-8)24-20-12-4;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h25-56,61-64H,9-24,57-60H2,1-8H3;1-7H,(H,16,17);;;/q;;2*-1;+2/b27-25+,28-26+;;;;
InChIKeyBDKBGFDRHZBGLE-PASCWWRVSA-N
MW1639.16 g/mol
LogP26.22
Rot. Bonds41

About 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 58174943) has the molecular formula C96H108N6O8RuS2 and a molecular weight of 1639.16 g/mol. Its IUPAC name is 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID58174943
Molecular FormulaC96H108N6O8RuS2
Molecular Weight1639.16 g/mol
Exact Mass1638.67
IUPAC Name4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCCCCC(CC)COc1ccc(-c2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc(-c6ccc(OCC(CC)CCCC)cc6)cc(-c6ccc(OCC(CC)CCCC)cc6)c5)ccn4)c3)cc(-c3ccc(OCC(CC)CCCC)cc3)c2)cc1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C82H100N2O4.C12H8N2O4.2CNS.Ru/c1-9-17-21-61(13-5)57-85-77-37-29-69(30-38-77)73-49-67(50-74(55-73)70-31-39-78(40-32-70)86-58-62(14-6)22-18-10-2)27-25-65-45-47-83-81(53-65)82-54-66(46-48-84-82)26-28-68-51-75(71-33-41-79(42-34-71)87-59-63(15-7)23-19-11-3)56-76(52-68)72-35-43-80(44-36-72)88-60-64(16-8)24-20-12-4;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h25-56,61-64H,9-24,57-60H2,1-8H3;1-7H,(H,16,17);;;/q;;2*-1;+2/b27-25+,28-26+;;;;
InChIKeyBDKBGFDRHZBGLE-PASCWWRVSA-N
XLogP26.22
TPSA196.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.16
LogP ≤ 526.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate with MolForge

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Related Compounds

Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 20606336
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 21058887
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(7-ethoxy-9,9-diethylfluoren-2-yl)-2-[4-(7-ethoxy-9,9-diethylfluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683598
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-dibenzofuran-3-yl-2-(4-dibenzofuran-3-yl-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 57683602
Sodium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;2-[4-(oxomethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 57773960
4,7-Diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58089474
7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 58130112
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);isothiocyanate;thiocyanate
CID 58130984
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 58174941
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 58174948
2-(4-Formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 58174960

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 58174943) is 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is CCCCC(CC)COc1ccc(-c2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc(-c6ccc(OCC(CC)CCCC)cc6)cc(-c6ccc(OCC(CC)CCCC)cc6)c5)ccn4)c3)cc(-c3ccc(OCC(CC)CCCC)cc3)c2)cc1.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is BDKBGFDRHZBGLE-PASCWWRVSA-N. The full InChI is InChI=1S/C82H100N2O4.C12H8N2O4.2CNS.Ru/c1-9-17-21-61(13-5)57-85-77-37-29-69(30-38-77)73-49-67(50-74(55-73)70-31-39-78(40-32-70)86-58-62(14-6)22-18-10-2)27-25-65-45-47-83-81(53-65)82-54-66(46-48-84-82)26-28-68-51-75(71-33-41-79(42-34-71)87-59-63(15-7)23-19-11-3)56-76(52-68)72-35-43-80(44-36-72)88-60-64(16-8)24-20-12-4;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h25-56,61-64H,9-24,57-60H2,1-8H3;1-7H,(H,16,17);;;/q;;2*-1;+2/b27-25+,28-26+;;;;.
What are the key properties of 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 1639.16 g/mol, XLogP of 26.22, 41 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58174943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).