2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate

C54H52F3N9O4RuS2- — CID 145055046

IUPAC2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate
SMILESCCCCCCc1ccsc1C1=CC[N-]C(/C(N)=C/C(N)C(F)(F)F)=C1.Cn1c(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CC[N-]4)n3)[N-]C=C2)ccc1N(c1ccccc1)c1ccccc1.[N-]=C=S.[Ru+3]
InChIInChI=1S/C34H27N5O4.C19H25F3N3S.CNS.Ru/c1-38-31(12-13-32(38)39(25-8-4-2-5-9-25)26-10-6-3-7-11-26)22-14-16-35-27(18-22)29-20-24(34(42)43)21-30(37-29)28-19-23(33(40)41)15-17-36-28;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h2-16,18-21,27H,17H2,1H3,(H,40,41)(H,42,43);7-8,10-12,17H,2-6,9,23-24H2,1H3;;/q-2;2*-1;+3/b;15-12-;;
InChIKeySVEVZQDPXLALBY-ITGOBVPDSA-N
MW1113.27 g/mol
LogP13.27
Rot. Bonds16

About 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate

2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate (PubChem CID 145055046) has the molecular formula C54H52F3N9O4RuS2- and a molecular weight of 1113.27 g/mol. Its IUPAC name is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate
PubChem CID145055046
Molecular FormulaC54H52F3N9O4RuS2-
Molecular Weight1113.27 g/mol
Exact Mass1113.26
IUPAC Name2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate
SMILESCCCCCCc1ccsc1C1=CC[N-]C(/C(N)=C/C(N)C(F)(F)F)=C1.Cn1c(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CC[N-]4)n3)[N-]C=C2)ccc1N(c1ccccc1)c1ccccc1.[N-]=C=S.[Ru+3]
InChIInChI=1S/C34H27N5O4.C19H25F3N3S.CNS.Ru/c1-38-31(12-13-32(38)39(25-8-4-2-5-9-25)26-10-6-3-7-11-26)22-14-16-35-27(18-22)29-20-24(34(42)43)21-30(37-29)28-19-23(33(40)41)15-17-36-28;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h2-16,18-21,27H,17H2,1H3,(H,40,41)(H,42,43);7-8,10-12,17H,2-6,9,23-24H2,1H3;;/q-2;2*-1;+3/b;15-12-;;
InChIKeySVEVZQDPXLALBY-ITGOBVPDSA-N
XLogP13.27
TPSA212.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.27
LogP ≤ 513.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;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

[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[2-(4-chloro-N-(4-chlorophenyl)anilino)-2,3-dihydrothiophen-5-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
CID 144994614
[(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
[(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
[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[1-phenyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]-1-N-methylbut-1-ene-1,3-diamine;isothiocyanate
CID 145054994
2-[4-carboxy-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2-pyridinyl]-2-pyridinyl]quinoline-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145055038
2-(4-carboxy-2-pyridinyl)-6-[4-[1-methyl-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate
CID 145055049
2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145055224
[(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate
CID 145055241
[(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
2-(4-carboxy-2-pyridinyl)-6-[6-(N-phenylanilino)-4H-pyrimidin-3-id-4-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 145055246
[(Z)-1-[6-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-4-(3-hexylthiophen-2-yl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+)
CID 145055275

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate?
The IUPAC name of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate (CID 145055046) is 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate?
The canonical SMILES for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate is CCCCCCc1ccsc1C1=CC[N-]C(/C(N)=C/C(N)C(F)(F)F)=C1.Cn1c(C2=CC(c3cc(C(=O)O)cc(C4=CC(C(=O)O)=CC[N-]4)n3)[N-]C=C2)ccc1N(c1ccccc1)c1ccccc1.[N-]=C=S.[Ru+3].
What is the InChIKey of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate?
The InChIKey is SVEVZQDPXLALBY-ITGOBVPDSA-N. The full InChI is InChI=1S/C34H27N5O4.C19H25F3N3S.CNS.Ru/c1-38-31(12-13-32(38)39(25-8-4-2-5-9-25)26-10-6-3-7-11-26)22-14-16-35-27(18-22)29-20-24(34(42)43)21-30(37-29)28-19-23(33(40)41)15-17-36-28;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h2-16,18-21,27H,17H2,1H3,(H,40,41)(H,42,43);7-8,10-12,17H,2-6,9,23-24H2,1H3;;/q-2;2*-1;+3/b;15-12-;;.
What are the key properties of 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate?
2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate has a molecular weight of 1113.27 g/mol, XLogP of 13.27, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[1-methyl-5-(N-phenylanilino)pyrrol-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(3+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-ene-1,3-diamine;isothiocyanate is sourced from PubChem (CID 145055046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).