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

C62H60F3N7O6RuS4 — CID 153435353

IUPAC4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C35H43F3N3O2S.C26H17N3O4S2.CNS.Ru/c1-3-5-7-9-11-13-22-42-29-16-15-17-30(43-23-14-12-10-8-6-4-2)34(29)32-19-18-31(44-32)26-20-21-39-27(24-26)28-25-33(41-40-28)35(36,37)38;1-16-2-3-25(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;2-1-3;/h15-21,24-25H,3-14,22-23H2,1-2H3;2-15H,1H3;;/q-1;;-1;+2
InChIKeyCEAPIFAYXAXAFR-UHFFFAOYSA-N
MW1285.54 g/mol
LogP17.69
Rot. Bonds27

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

4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435353) has the molecular formula C62H60F3N7O6RuS4 and a molecular weight of 1285.54 g/mol. Its IUPAC name is 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
PubChem CID153435353
Molecular FormulaC62H60F3N7O6RuS4
Molecular Weight1285.54 g/mol
Exact Mass1285.25
IUPAC Name4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C35H43F3N3O2S.C26H17N3O4S2.CNS.Ru/c1-3-5-7-9-11-13-22-42-29-16-15-17-30(43-23-14-12-10-8-6-4-2)34(29)32-19-18-31(44-32)26-20-21-39-27(24-26)28-25-33(41-40-28)35(36,37)38;1-16-2-3-25(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;2-1-3;/h15-21,24-25H,3-14,22-23H2,1-2H3;2-15H,1H3;;/q-1;;-1;+2
InChIKeyCEAPIFAYXAXAFR-UHFFFAOYSA-N
XLogP17.69
TPSA171.91 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.54
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The IUPAC name of 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435353) is 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.
What is the SMILES notation for 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The canonical SMILES for 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.Cc1ccc(-c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)s1.[N-]=C=S.[Ru+2].
What is the InChIKey of 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The InChIKey is CEAPIFAYXAXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N3O2S.C26H17N3O4S2.CNS.Ru/c1-3-5-7-9-11-13-22-42-29-16-15-17-30(43-23-14-12-10-8-6-4-2)34(29)32-19-18-31(44-32)26-20-21-39-27(24-26)28-25-33(41-40-28)35(36,37)38;1-16-2-3-25(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;2-1-3;/h15-21,24-25H,3-14,22-23H2,1-2H3;2-15H,1H3;;/q-1;;-1;+2.
What are the key properties of 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1285.54 g/mol, XLogP of 17.69, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dioctoxyphenyl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).