[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate

C34H20F3N9O4RuS3 — CID 153435248

IUPAC[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate
SMILESCc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.FC(F)(F)c1cc(-c2ncncn2)[n-]n1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C26H17N3O4S2.C7H3F3N5.CNS.Ru/c1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;8-7(9,10)5-1-4(14-15-5)6-12-2-11-3-13-6;2-1-3;/h2-15H,1H3;1-3H;;/q;2*-1;+2
InChIKeyAEDQPOBNRXXQFO-UHFFFAOYSA-N
MW872.86 g/mol
LogP7.61
Rot. Bonds9

About [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate

[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate (PubChem CID 153435248) has the molecular formula C34H20F3N9O4RuS3 and a molecular weight of 872.86 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate
PubChem CID153435248
Molecular FormulaC34H20F3N9O4RuS3
Molecular Weight872.86 g/mol
Exact Mass872.98
IUPAC Name[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate
SMILESCc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.FC(F)(F)c1cc(-c2ncncn2)[n-]n1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C26H17N3O4S2.C7H3F3N5.CNS.Ru/c1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;8-7(9,10)5-1-4(14-15-5)6-12-2-11-3-13-6;2-1-3;/h2-15H,1H3;1-3H;;/q;2*-1;+2
InChIKeyAEDQPOBNRXXQFO-UHFFFAOYSA-N
XLogP7.61
TPSA179.23 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.86
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687222
[5-[2-[4-formyloxy-6-[4-(5-formyloxythiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl] formate;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 140687225
[2,6-bis[4-[(E)-4,4,4-trifluoro-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;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 140687285
[2,6-bis[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;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 140687314
[(E)-[3-[2-[4-formyloxy-6-[4-[(3E)-3-(formyloxymethylidene)cyclohexen-1-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]cyclohex-2-en-1-ylidene]methyl] formate;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 140687351
[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;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 140687378
[2,6-bis[4-[(E)-5,5,5-trifluoro-2-formyloxypent-1-enyl]-2-pyridinyl]-4-pyridinyl] formate;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 140687417
[(1E,3E)-4-[2-[4-formyloxy-6-[4-[(1E,3E)-4-formyloxybuta-1,3-dienyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]buta-1,3-dienyl] formate;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 140687449
[(E)-2-[2-[4-[(E)-2-formyloxy-2-phenylethenyl]-6-[4-[(E)-2-formyloxy-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]-1-phenylethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687534
N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)imidazol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701119
4-(3,5-Dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140780294
[2-[6-[4-[(E)-2-dibenzothiophen-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140780299

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate?
The IUPAC name of [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate (CID 153435248) is [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate is Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.FC(F)(F)c1cc(-c2ncncn2)[n-]n1.[N-]=C=S.[Ru+2].
What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate?
The InChIKey is AEDQPOBNRXXQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O4S2.C7H3F3N5.CNS.Ru/c1-16-2-3-25(34-16)26-5-4-24(35-26)17-6-8-27-20(10-17)22-12-19(33-15-31)13-23(29-22)21-11-18(32-14-30)7-9-28-21;8-7(9,10)5-1-4(14-15-5)6-12-2-11-3-13-6;2-1-3;/h2-15H,1H3;1-3H;;/q;2*-1;+2.
What are the key properties of [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate?
[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate has a molecular weight of 872.86 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine;isothiocyanate is sourced from PubChem (CID 153435248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).