[2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C65H58F3N7O4RuS2 — CID 140780308

About [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780308) has the molecular formula C65H58F3N7O4RuS2 and a molecular weight of 1223.42 g/mol. Its IUPAC name is [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780308
• Molecular Formula: C65H58F3N7O4RuS2
• Molecular Weight: 1223.42 g/mol
• Exact Mass: 1223.30
• IUPAC Name: [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)c1cc2ccc3ccc(C#Cc4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)c4ccc(c1)c2c34.CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C39H27N3O4.C25H31F3N3S.CNS.Ru/c1-39(2,3)29-17-27-9-8-26-7-6-25(32-11-10-28(18-29)37(27)38(26)32)5-4-24-12-14-40-33(16-24)35-20-31(46-23-44)21-36(42-35)34-19-30(45-22-43)13-15-41-34;1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;2-1-3;/h6-23H,1-3H3;13-17H,3-12H2,1-2H3;;/q;2*-1;+2
• InChIKey: DHWKCFDLGYCHPK-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 153.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.42
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780308) is [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CC(C)(C)c1cc2ccc3ccc(C#Cc4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)c4ccc(c1)c2c34.CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is DHWKCFDLGYCHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O4.C25H31F3N3S.CNS.Ru/c1-39(2,3)29-17-27-9-8-26-7-6-25(32-11-10-28(18-29)37(27)38(26)32)5-4-24-12-14-40-33(16-24)35-20-31(46-23-44)21-36(42-35)34-19-30(45-22-43)13-15-41-34;1-3-5-7-9-11-18-15-20(12-10-8-6-4-2)32-24(18)19-13-14-29-21(16-19)22-17-23(31-30-22)25(26,27)28;2-1-3;/h6-23H,1-3H3;13-17H,3-12H2,1-2H3;;/q;2*-1;+2.

What are the key properties of [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1223.42 g/mol, XLogP of 16.62, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-[2-(7-tert-butylpyren-1-yl)ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(3,5-dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).