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

C59H52F3N9O4RuS3 — CID 145055049

IUPAC2-(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
SMILESCCCCCCc1ccsc1-c1ccnc(/C([NH-])=C/C(NC)C(F)(F)F)c1.Cn1c(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)ccc1-c1ccc(N(c2ccccc2)c2ccccc2)s1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C38H27N5O4S.C20H25F3N3S.CNS.Ru/c1-42-33(12-13-34(42)35-14-15-36(48-35)43(27-8-4-2-5-9-27)28-10-6-3-7-11-28)24-16-18-39-29(20-24)31-22-26(38(46)47)23-32(41-31)30-21-25(37(44)45)17-19-40-30;1-3-4-5-6-7-14-9-11-27-19(14)15-8-10-26-17(12-15)16(24)13-18(25-2)20(21,22)23;2-1-3;/h2-23H,1H3,(H,44,45)(H,46,47);8-13,18,24-25H,3-7H2,1-2H3;;/q;2*-1;+2/b;16-13-;;
InChIKeyCQMKFIYZFLHPSD-HRCOCHKWSA-N
MW1205.39 g/mol
LogP15.94
Rot. Bonds18

About 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

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 (PubChem CID 145055049) has the molecular formula C59H52F3N9O4RuS3 and a molecular weight of 1205.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID145055049
Molecular FormulaC59H52F3N9O4RuS3
Molecular Weight1205.39 g/mol
Exact Mass1205.23
IUPAC Name2-(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
SMILESCCCCCCc1ccsc1-c1ccnc(/C([NH-])=C/C(NC)C(F)(F)F)c1.Cn1c(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)ccc1-c1ccc(N(c2ccccc2)c2ccccc2)s1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C38H27N5O4S.C20H25F3N3S.CNS.Ru/c1-42-33(12-13-34(42)35-14-15-36(48-35)43(27-8-4-2-5-9-27)28-10-6-3-7-11-28)24-16-18-39-29(20-24)31-22-26(38(46)47)23-32(41-31)30-21-25(37(44)45)17-19-40-30;1-3-4-5-6-7-14-9-11-27-19(14)15-8-10-26-17(12-15)16(24)13-18(25-2)20(21,22)23;2-1-3;/h2-23H,1H3,(H,44,45)(H,46,47);8-13,18,24-25H,3-7H2,1-2H3;;/q;2*-1;+2/b;16-13-;;
InChIKeyCQMKFIYZFLHPSD-HRCOCHKWSA-N
XLogP15.94
TPSA192.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.39
LogP ≤ 515.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

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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
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
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
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
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
CID 140648740
4-(6-Hexylthieno[2,3-f][1]benzothiol-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 140648741
4-(3-Hexyl-2-benzothiophen-1-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 140648747
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccsc1-c1ccnc(/C([NH-])=C/C(NC)C(F)(F)F)c1.Cn1c(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)ccc1-c1ccc(N(c2ccccc2)c2ccccc2)s1.[N-]=C=S.[Ru+2].
What is the InChIKey of 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?
The InChIKey is CQMKFIYZFLHPSD-HRCOCHKWSA-N. The full InChI is InChI=1S/C38H27N5O4S.C20H25F3N3S.CNS.Ru/c1-42-33(12-13-34(42)35-14-15-36(48-35)43(27-8-4-2-5-9-27)28-10-6-3-7-11-28)24-16-18-39-29(20-24)31-22-26(38(46)47)23-32(41-31)30-21-25(37(44)45)17-19-40-30;1-3-4-5-6-7-14-9-11-27-19(14)15-8-10-26-17(12-15)16(24)13-18(25-2)20(21,22)23;2-1-3;/h2-23H,1H3,(H,44,45)(H,46,47);8-13,18,24-25H,3-7H2,1-2H3;;/q;2*-1;+2/b;16-13-;;.
What are the key properties of 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?
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 has a molecular weight of 1205.39 g/mol, XLogP of 15.94, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145055049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).