[2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

C47H37F3N8O4RuS4 — CID 153435275

About [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate

[2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 153435275) has the molecular formula C47H37F3N8O4RuS4 and a molecular weight of 1064.20 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 153435275
• Molecular Formula: C47H37F3N8O4RuS4
• Molecular Weight: 1064.20 g/mol
• Exact Mass: 1064.08
• IUPAC Name: [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: CC#Cc1sccc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.[H]/N=C(/C=C(\[NH-])c1nccc(-c2sccc2CCCCCC)n1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H17N3O4S2.C18H20F3N4S.CNS.Ru/c1-2-3-27-21(8-11-36-27)28-5-4-26(37-28)18-6-9-29-22(12-18)24-14-20(35-17-33)15-25(31-24)23-13-19(34-16-32)7-10-30-23;1-2-3-4-5-6-12-8-10-26-16(12)14-7-9-24-17(25-14)13(22)11-15(23)18(19,20)21;2-1-3;/h4-17H,1H3;7-11,22-23H,2-6H2,1H3;;/q;2*-1;+2/b;13-11-,23-15-
• InChIKey: ZZICOKHFAXIIFB-MFSJCKJKSA-N
• XLogP: 13.06
• TPSA: 187.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.20
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 153435275) is [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is CC#Cc1sccc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.[H]/N=C(/C=C(\[NH-])c1nccc(-c2sccc2CCCCCC)n1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is ZZICOKHFAXIIFB-MFSJCKJKSA-N. The full InChI is InChI=1S/C28H17N3O4S2.C18H20F3N4S.CNS.Ru/c1-2-3-27-21(8-11-36-27)28-5-4-26(37-28)18-6-9-29-22(12-18)24-14-20(35-17-33)15-25(31-24)23-13-19(34-16-32)7-10-30-23;1-2-3-4-5-6-12-8-10-26-16(12)14-7-9-24-17(25-14)13(22)11-15(23)18(19,20)21;2-1-3;/h4-17H,1H3;7-11,22-23H,2-6H2,1H3;;/q;2*-1;+2/b;13-11-,23-15-;;.

What are the key properties of [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate?

[2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1064.20 g/mol, XLogP of 13.06, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[5-(2-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrimidin-2-yl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 153435275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).