2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

C54H48F3N7O6RuS — CID 153445606

IUPAC2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
SMILESCCCCCCc1ccc(/C=C/c2cc(-c3cc(C(F)(F)F)n[n-]3)nc(-c3[c-]cc(C(C)(C)C)cc3)n2)s1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2]
InChIInChI=1S/C30H31F3N4S.C24H17N3O6.Ru/c1-5-6-7-8-9-23-16-17-24(38-23)15-14-22-18-25(26-19-27(37-36-26)30(31,32)33)35-28(34-22)20-10-12-21(13-11-20)29(2,3)4;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;/h10,12-19H,5-9H2,1-4H3;1-17H;/q-2;;+2/b15-14+;8-3+,9-4+,10-5+;
InChIKeyXWCKFOWYALIDFK-CBLXJIPYSA-N
MW1081.15 g/mol
LogP12.27
Rot. Bonds20

About 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (PubChem CID 153445606) has the molecular formula C54H48F3N7O6RuS and a molecular weight of 1081.15 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+).

Molecular Properties

Compound Name2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
PubChem CID153445606
Molecular FormulaC54H48F3N7O6RuS
Molecular Weight1081.15 g/mol
Exact Mass1081.24
IUPAC Name2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
SMILESCCCCCCc1ccc(/C=C/c2cc(-c3cc(C(F)(F)F)n[n-]3)nc(-c3[c-]cc(C(C)(C)C)cc3)n2)s1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2]
InChIInChI=1S/C30H31F3N4S.C24H17N3O6.Ru/c1-5-6-7-8-9-23-16-17-24(38-23)15-14-22-18-25(26-19-27(37-36-26)30(31,32)33)35-28(34-22)20-10-12-21(13-11-20)29(2,3)4;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;/h10,12-19H,5-9H2,1-4H3;1-17H;/q-2;;+2/b15-14+;8-3+,9-4+,10-5+;
InChIKeyXWCKFOWYALIDFK-CBLXJIPYSA-N
XLogP12.27
TPSA170.34 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.15
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?
The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (CID 153445606) is 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+).
What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?
The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is CCCCCCc1ccc(/C=C/c2cc(-c3cc(C(F)(F)F)n[n-]3)nc(-c3[c-]cc(C(C)(C)C)cc3)n2)s1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2].
What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?
The InChIKey is XWCKFOWYALIDFK-CBLXJIPYSA-N. The full InChI is InChI=1S/C30H31F3N4S.C24H17N3O6.Ru/c1-5-6-7-8-9-23-16-17-24(38-23)15-14-22-18-25(26-19-27(37-36-26)30(31,32)33)35-28(34-22)20-10-12-21(13-11-20)29(2,3)4;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;/h10,12-19H,5-9H2,1-4H3;1-17H;/q-2;;+2/b15-14+;8-3+,9-4+,10-5+;.
What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?
2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) has a molecular weight of 1081.15 g/mol, XLogP of 12.27, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is sourced from PubChem (CID 153445606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).