[(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

C46H49F3N8O5RuS-2 — CID 145055210

IUPAC[(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
SMILESC/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=C(N(c3ccccc3)c3ccccc3)C=C[N-]2)n1)C(=O)O.CCCCC(CC)O/C(C)=C/C=C([NH-])/C([NH-])=C/C([NH-])C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C29H24N4O4.C16H25F3N3O.CNS.Ru/c1-2-19(28(34)35)15-24(30)25-16-20(29(36)37)17-27(32-25)26-18-23(13-14-31-26)33(21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-4-6-7-12(5-2)23-11(3)8-9-13(20)14(21)10-15(22)16(17,18)19;2-1-3;/h2-18,26,30H,1H3,(H,34,35)(H,36,37);8-10,12,15,20-22H,4-7H2,1-3H3;;/q-2;-3;-1;+4/b19-2+,24-15-;11-8+,13-9-,14-10-;;
InChIKeyHLPBVBRKVUWOHY-RKMWYBFLSA-N
MW984.08 g/mol
LogP14.26
Rot. Bonds17

About [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

[(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (PubChem CID 145055210) has the molecular formula C46H49F3N8O5RuS-2 and a molecular weight of 984.08 g/mol. Its IUPAC name is [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate.

Molecular Properties

Compound Name[(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
PubChem CID145055210
Molecular FormulaC46H49F3N8O5RuS-2
Molecular Weight984.08 g/mol
Exact Mass984.26
IUPAC Name[(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
SMILESC/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=C(N(c3ccccc3)c3ccccc3)C=C[N-]2)n1)C(=O)O.CCCCC(CC)O/C(C)=C/C=C([NH-])/C([NH-])=C/C([NH-])C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C29H24N4O4.C16H25F3N3O.CNS.Ru/c1-2-19(28(34)35)15-24(30)25-16-20(29(36)37)17-27(32-25)26-18-23(13-14-31-26)33(21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-4-6-7-12(5-2)23-11(3)8-9-13(20)14(21)10-15(22)16(17,18)19;2-1-3;/h2-18,26,30H,1H3,(H,34,35)(H,36,37);8-10,12,15,20-22H,4-7H2,1-3H3;;/q-2;-3;-1;+4/b19-2+,24-15-;11-8+,13-9-,14-10-;;
InChIKeyHLPBVBRKVUWOHY-RKMWYBFLSA-N
XLogP14.26
TPSA231.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.08
LogP ≤ 514.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate with MolForge

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Launch Full Analysis

Related Compounds

2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 144731172
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuran-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
CID 145054862
[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[4-(N-phenylanilino)phenyl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054868
[3-amino-4,4,4-trifluoro-1-[5-(4-methyl-2-octyl-2,3-dihydrothiophen-5-yl)pyrrol-1-id-2-yl]butyl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
CID 145055278
[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[5-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);triisothiocyanate
CID 145055208

Frequently Asked Questions

What is the IUPAC name of [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The IUPAC name of [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (CID 145055210) is [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate.
What is the SMILES notation for [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The canonical SMILES for [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate is C/C=C(\C=C(/[NH-])c1cc(C(=O)O)cc(C2C=C(N(c3ccccc3)c3ccccc3)C=C[N-]2)n1)C(=O)O.CCCCC(CC)O/C(C)=C/C=C([NH-])/C([NH-])=C/C([NH-])C(F)(F)F.[N-]=C=S.[Ru+4].
What is the InChIKey of [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The InChIKey is HLPBVBRKVUWOHY-RKMWYBFLSA-N. The full InChI is InChI=1S/C29H24N4O4.C16H25F3N3O.CNS.Ru/c1-2-19(28(34)35)15-24(30)25-16-20(29(36)37)17-27(32-25)26-18-23(13-14-31-26)33(21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-4-6-7-12(5-2)23-11(3)8-9-13(20)14(21)10-15(22)16(17,18)19;2-1-3;/h2-18,26,30H,1H3,(H,34,35)(H,36,37);8-10,12,15,20-22H,4-7H2,1-3H3;;/q-2;-3;-1;+4/b19-2+,24-15-;11-8+,13-9-,14-10-;;.
What are the key properties of [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
[(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate has a molecular weight of 984.08 g/mol, XLogP of 14.26, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,2Z,4E)-2-azanidyl-1-(2-azanidyl-3,3,3-trifluoropropylidene)-5-heptan-3-yloxyhexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 145055210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).