[(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate

C51H45F3N8O4RuS2- — CID 145055244

IUPAC[(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate
SMILESCCCCCCc1ccsc1C#CC1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(N(c4ccccc4)c4ccccc4)C=C[N-]3)n2)c1.[N-]=C=S.[Ru+3]
InChIInChI=1S/C29H21N4O4.C21H24F3N3S.CNS.Ru/c34-28(35)19-11-13-30-24(15-19)26-16-20(29(36)37)17-27(32-26)25-18-23(12-14-31-25)33(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-2-3-4-5-6-16-10-12-28-19(16)8-7-15-9-11-27-18(13-15)17(25)14-20(26)21(22,23)24;2-1-3;/h1-18,25H,(H,34,35)(H,36,37);9-10,12-14,20,25H,2-6,11,26H2,1H3;;/q-1;-2;-1;+3/b;17-14-;;
InChIKeyNGEZZHOSSJUQNN-AXMVFRCWSA-N
MW1056.17 g/mol
LogP13.11
Rot. Bonds14

About [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate

[(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate (PubChem CID 145055244) has the molecular formula C51H45F3N8O4RuS2- and a molecular weight of 1056.17 g/mol. Its IUPAC name is [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate.

Molecular Properties

Compound Name[(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate
PubChem CID145055244
Molecular FormulaC51H45F3N8O4RuS2-
Molecular Weight1056.17 g/mol
Exact Mass1056.20
IUPAC Name[(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate
SMILESCCCCCCc1ccsc1C#CC1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(N(c4ccccc4)c4ccccc4)C=C[N-]3)n2)c1.[N-]=C=S.[Ru+3]
InChIInChI=1S/C29H21N4O4.C21H24F3N3S.CNS.Ru/c34-28(35)19-11-13-30-24(15-19)26-16-20(29(36)37)17-27(32-26)25-18-23(12-14-31-25)33(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-2-3-4-5-6-16-10-12-28-19(16)8-7-15-9-11-27-18(13-15)17(25)14-20(26)21(22,23)24;2-1-3;/h1-18,25H,(H,34,35)(H,36,37);9-10,12-14,20,25H,2-6,11,26H2,1H3;;/q-1;-2;-1;+3/b;17-14-;;
InChIKeyNGEZZHOSSJUQNN-AXMVFRCWSA-N
XLogP13.11
TPSA203.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.17
LogP ≤ 513.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cis-bis(isothiocyanato)(2,2 inverted exclamation marka-bipyridyl-4,4 inverted exclamation marka-dicarboxylato)(4,4 inverted exclamation marka-bis(5-hexylthiophen-2-yl)-2,2 inverted exclamation marka-bipyridyl)ruthenium(II)
CID 58489256
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
(9aS)-5-oxo-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69744323
4-(5-Hept-1-ynylthiophen-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 140648718
(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]ethenyl]penta-2,4-dien-1-imine;2-[6-[1-(prop-2-enylideneamino)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648722
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
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
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144724030
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hept-1-ynylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
CID 144724042
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-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylate;ruthenium(4+);thiocyanate
CID 144975736

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate?
The IUPAC name of [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate (CID 145055244) is [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate.
What is the SMILES notation for [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate?
The canonical SMILES for [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate is CCCCCCc1ccsc1C#CC1=CC[N-]C(/C([NH-])=C/C(N)C(F)(F)F)=C1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(C3C=C(N(c4ccccc4)c4ccccc4)C=C[N-]3)n2)c1.[N-]=C=S.[Ru+3].
What is the InChIKey of [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate?
The InChIKey is NGEZZHOSSJUQNN-AXMVFRCWSA-N. The full InChI is InChI=1S/C29H21N4O4.C21H24F3N3S.CNS.Ru/c34-28(35)19-11-13-30-24(15-19)26-16-20(29(36)37)17-27(32-26)25-18-23(12-14-31-25)33(21-7-3-1-4-8-21)22-9-5-2-6-10-22;1-2-3-4-5-6-16-10-12-28-19(16)8-7-15-9-11-27-18(13-15)17(25)14-20(26)21(22,23)24;2-1-3;/h1-18,25H,(H,34,35)(H,36,37);9-10,12-14,20,25H,2-6,11,26H2,1H3;;/q-1;-2;-1;+3/b;17-14-;;.
What are the key properties of [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate?
[(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate has a molecular weight of 1056.17 g/mol, XLogP of 13.11, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-4,4,4-trifluoro-1-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);isothiocyanate is sourced from PubChem (CID 145055244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).