[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

C59H56F3N8O4RuS4- — CID 144994650

IUPAC[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-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(c3cc4c(s3)C3=C(CC(N(c5ccccc5)c5ccccc5)S3)C4(C)C)C=C[N-]2)n1)C(=O)O.CCCCCCc1ccsc1-c1c[n-]c(/C([NH-])=C/C(N)C(F)(F)F)c1.[N-]=C=S.[Ru+4]
InChIInChI=1S/C40H34N4O4S2.C18H22F3N3S.CNS.Ru/c1-4-23(38(45)46)17-30(41)31-19-25(39(47)48)20-33(43-31)32-18-24(15-16-42-32)34-21-28-36(49-34)37-29(40(28,2)3)22-35(50-37)44(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-2-3-4-5-6-12-7-8-25-17(12)13-9-15(24-11-13)14(22)10-16(23)18(19,20)21;2-1-3;/h4-21,32,35,41H,22H2,1-3H3,(H,45,46)(H,47,48);7-11,16,22H,2-6,23H2,1H3;;/q2*-2;-1;+4/b23-4+,30-17-;14-10-;;
InChIKeyLUWPIDFOPWEERU-GFSPYVJESA-N
MW1227.48 g/mol
LogP17.03
Rot. Bonds17

About [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (PubChem CID 144994650) has the molecular formula C59H56F3N8O4RuS4- and a molecular weight of 1227.48 g/mol. Its IUPAC name is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate.

Molecular Properties

Compound Name[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
PubChem CID144994650
Molecular FormulaC59H56F3N8O4RuS4-
Molecular Weight1227.48 g/mol
Exact Mass1227.23
IUPAC Name[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-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(c3cc4c(s3)C3=C(CC(N(c5ccccc5)c5ccccc5)S3)C4(C)C)C=C[N-]2)n1)C(=O)O.CCCCCCc1ccsc1-c1c[n-]c(/C([NH-])=C/C(N)C(F)(F)F)c1.[N-]=C=S.[Ru+4]
InChIInChI=1S/C40H34N4O4S2.C18H22F3N3S.CNS.Ru/c1-4-23(38(45)46)17-30(41)31-19-25(39(47)48)20-33(43-31)32-18-24(15-16-42-32)34-21-28-36(49-34)37-29(40(28,2)3)22-35(50-37)44(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-2-3-4-5-6-12-7-8-25-17(12)13-9-15(24-11-13)14(22)10-16(23)18(19,20)21;2-1-3;/h4-21,32,35,41H,22H2,1-3H3,(H,45,46)(H,47,48);7-11,16,22H,2-6,23H2,1H3;;/q2*-2;-1;+4/b23-4+,30-17-;14-10-;;
InChIKeyLUWPIDFOPWEERU-GFSPYVJESA-N
XLogP17.03
TPSA214.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.48
LogP ≤ 517.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-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

4-(10-Hexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648699
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648712
N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648738
5-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648748
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-id-3-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648750
4-(3-Pentadecylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655774
4-[(E)-2-(3,5-dihexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655777
4-(3,5-Dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655782
2-(6-Pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(5,9,10-trihexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)pyridine;isothiocyanate
CID 140655793
4-(3-Hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655795
5-(3-Pentadecylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655804
4-(5-Ethylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140701151

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate (CID 144994650) is [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate.
What is the SMILES notation for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The canonical SMILES for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-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(c3cc4c(s3)C3=C(CC(N(c5ccccc5)c5ccccc5)S3)C4(C)C)C=C[N-]2)n1)C(=O)O.CCCCCCc1ccsc1-c1c[n-]c(/C([NH-])=C/C(N)C(F)(F)F)c1.[N-]=C=S.[Ru+4].
What is the InChIKey of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
The InChIKey is LUWPIDFOPWEERU-GFSPYVJESA-N. The full InChI is InChI=1S/C40H34N4O4S2.C18H22F3N3S.CNS.Ru/c1-4-23(38(45)46)17-30(41)31-19-25(39(47)48)20-33(43-31)32-18-24(15-16-42-32)34-21-28-36(49-34)37-29(40(28,2)3)22-35(50-37)44(26-11-7-5-8-12-26)27-13-9-6-10-14-27;1-2-3-4-5-6-12-7-8-25-17(12)13-9-15(24-11-13)14(22)10-16(23)18(19,20)21;2-1-3;/h4-21,32,35,41H,22H2,1-3H3,(H,45,46)(H,47,48);7-11,16,22H,2-6,23H2,1H3;;/q2*-2;-1;+4/b23-4+,30-17-;14-10-;;.
What are the key properties of [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate?
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate has a molecular weight of 1227.48 g/mol, XLogP of 17.03, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 144994650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).