[(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

C55H54F3N8O7RuS2- — CID 145054881

IUPAC[(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-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(c3oc(N(c4ccccc4)c4ccccc4)c4c3OCCO4)C=C[N-]2)n1)C(=O)O.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)C1=C(CCCCCC)CCS1)C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C35H28N4O7.C19H26F3N3S.CNS.Ru/c1-2-21(34(40)41)17-26(36)27-19-23(35(42)43)20-29(38-27)28-18-22(13-14-37-28)30-31-32(45-16-15-44-31)33(46-30)39(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-3-5-6-7-8-14-9-10-26-18(14)13(4-2)11-15(23)16(24)12-17(25)19(20,21)22;2-1-3;/h2-14,17-20,28,36H,15-16H2,1H3,(H,40,41)(H,42,43);4,11-12,23-25H,3,5-10H2,1-2H3;;/q2*-2;-1;+4/b21-2+,26-17-;13-4+,15-11-,16-12-,25-17-;;
InChIKeyDNAKDLKUIHWBKQ-NCSPSJHHSA-N
MW1161.28 g/mol
LogP16.47
Rot. Bonds18

About [(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

[(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (PubChem CID 145054881) has the molecular formula C55H54F3N8O7RuS2- and a molecular weight of 1161.28 g/mol. Its IUPAC name is [(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-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-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
PubChem CID145054881
Molecular FormulaC55H54F3N8O7RuS2-
Molecular Weight1161.28 g/mol
Exact Mass1161.26
IUPAC Name[(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-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(c3oc(N(c4ccccc4)c4ccccc4)c4c3OCCO4)C=C[N-]2)n1)C(=O)O.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)C1=C(CCCCCC)CCS1)C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C35H28N4O7.C19H26F3N3S.CNS.Ru/c1-2-21(34(40)41)17-26(36)27-19-23(35(42)43)20-29(38-27)28-18-22(13-14-37-28)30-31-32(45-16-15-44-31)33(46-30)39(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-3-5-6-7-8-14-9-10-26-18(14)13(4-2)11-15(23)16(24)12-17(25)19(20,21)22;2-1-3;/h2-14,17-20,28,36H,15-16H2,1H3,(H,40,41)(H,42,43);4,11-12,23-25H,3,5-10H2,1-2H3;;/q2*-2;-1;+4/b21-2+,26-17-;13-4+,15-11-,16-12-,25-17-;;
InChIKeyDNAKDLKUIHWBKQ-NCSPSJHHSA-N
XLogP16.47
TPSA253.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.28
LogP ≤ 516.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-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-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[5-(N-phenylanilino)furan-3-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(4+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054864
2-(4-carboxy-2-pyridinyl)-6-[4-[4-methyl-5-(N-phenylanilino)furan-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);[(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 145054988
2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
CID 145054883

Frequently Asked Questions

What is the IUPAC name of [(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-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-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (CID 145054881) is [(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-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-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-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-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-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(c3oc(N(c4ccccc4)c4ccccc4)c4c3OCCO4)C=C[N-]2)n1)C(=O)O.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)C1=C(CCCCCC)CCS1)C(F)(F)F.[N-]=C=S.[Ru+4].
What is the InChIKey of [(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The InChIKey is DNAKDLKUIHWBKQ-NCSPSJHHSA-N. The full InChI is InChI=1S/C35H28N4O7.C19H26F3N3S.CNS.Ru/c1-2-21(34(40)41)17-26(36)27-19-23(35(42)43)20-29(38-27)28-18-22(13-14-37-28)30-31-32(45-16-15-44-31)33(46-30)39(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-3-5-6-7-8-14-9-10-26-18(14)13(4-2)11-15(23)16(24)12-17(25)19(20,21)22;2-1-3;/h2-14,17-20,28,36H,15-16H2,1H3,(H,40,41)(H,42,43);4,11-12,23-25H,3,5-10H2,1-2H3;;/q2*-2;-1;+4/b21-2+,26-17-;13-4+,15-11-,16-12-,25-17-;;.
What are the key properties of [(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
[(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate has a molecular weight of 1161.28 g/mol, XLogP of 16.47, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,2Z,4E)-2-azanidyl-4-(4-hexyl-2,3-dihydrothiophen-5-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-(N-phenylanilino)-2,3-dihydrofuro[3,4-b][1,4]dioxin-7-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 145054881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).