[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C50H48F3N7O6RuS2 — CID 153445641

About [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445641) has the molecular formula C50H48F3N7O6RuS2 and a molecular weight of 1065.17 g/mol. Its IUPAC name is [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 153445641
• Molecular Formula: C50H48F3N7O6RuS2
• Molecular Weight: 1065.17 g/mol
• Exact Mass: 1065.21
• IUPAC Name: [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CC/C(=C\c1ccnc(-c2cc(/C=C(\CC)OC=O)cc(-c3cc(/C=C(\CC)OC=O)ccn3)n2)c1)OC=O.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H29N3O6.C19H19F3N3S.CNS.Ru/c1-4-24(37-18-34)11-21-7-9-31-27(14-21)29-16-23(13-26(6-3)39-20-36)17-30(33-29)28-15-22(8-10-32-28)12-25(5-2)38-19-35;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h7-20H,4-6H2,1-3H3;7-12H,2-6H2,1H3;;/q;2*-1;+2/b24-11+,25-12+,26-13+
• InChIKey: CPWIBDKJKZZSCX-YCDRADMKSA-N
• XLogP: 12.60
• TPSA: 179.75 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.17
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153445641) is [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CC/C(=C\c1ccnc(-c2cc(/C=C(\CC)OC=O)cc(-c3cc(/C=C(\CC)OC=O)ccn3)n2)c1)OC=O.CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is CPWIBDKJKZZSCX-YCDRADMKSA-N. The full InChI is InChI=1S/C30H29N3O6.C19H19F3N3S.CNS.Ru/c1-4-24(37-18-34)11-21-7-9-31-27(14-21)29-16-23(13-26(6-3)39-20-36)17-30(33-29)28-15-22(8-10-32-28)12-25(5-2)38-19-35;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h7-20H,4-6H2,1-3H3;7-12H,2-6H2,1H3;;/q;2*-1;+2/b24-11+,25-12+,26-13+;;;.

What are the key properties of [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1065.17 g/mol, XLogP of 12.60, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[2-[4-[(E)-2-formyloxybut-1-enyl]-6-[4-[(E)-2-formyloxybut-1-enyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]but-1-en-2-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).