4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate

C50H36F3N9O2RuS4 — CID 140687278

About 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate

4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate (PubChem CID 140687278) has the molecular formula C50H36F3N9O2RuS4 and a molecular weight of 1081.23 g/mol. Its IUPAC name is 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 140687278
• Molecular Formula: C50H36F3N9O2RuS4
• Molecular Weight: 1081.23 g/mol
• Exact Mass: 1081.09
• IUPAC Name: 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[C-]#[N+]/C=C/c1ccc(-c2ccnc(-c3cc(-c4ccc(/C=C(/[N+]#[C-])C(=O)O)s4)cc(-c4ccccn4)n3)c2)s1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C30H17N5O2S2.C19H19F3N3S.CNS.Ru/c1-31-13-11-21-6-8-28(38-21)19-10-14-34-24(15-19)26-17-20(16-25(35-26)23-5-3-4-12-33-23)29-9-7-22(39-29)18-27(32-2)30(36)37;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-23-15(11-13)16-12-18(25-24-16)19(20,21)22;2-1-3;/h3-18H,(H,36,37);7-12H,2-6H2,1H3;;/q;2*-1;+2/b13-11+,27-18+
• InChIKey: DDPWJFMIQXEBMN-DWMYXGBISA-N
• XLogP: 14.52
• TPSA: 146.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.23
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate (CID 140687278) is 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate is CCCCCCc1ccc(-c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.[C-]#[N+]/C=C/c1ccc(-c2ccnc(-c3cc(-c4ccc(/C=C(/[N+]#[C-])C(=O)O)s4)cc(-c4ccccn4)n3)c2)s1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate?

The InChIKey is DDPWJFMIQXEBMN-DWMYXGBISA-N. The full InChI is InChI=1S/C30H17N5O2S2.C19H19F3N3S.CNS.Ru/c1-31-13-11-21-6-8-28(38-21)19-10-14-34-24(15-19)26-17-20(16-25(35-26)23-5-3-4-12-33-23)29-9-7-22(39-29)18-27(32-2)30(36)37;1-2-3-4-5-6-14-7-8-17(26-14)13-9-10-23-15(11-13)16-12-18(25-24-16)19(20,21)22;2-1-3;/h3-18H,(H,36,37);7-12H,2-6H2,1H3;;/q;2*-1;+2/b13-11+,27-18+;;;.

What are the key properties of 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate?

4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate has a molecular weight of 1081.23 g/mol, XLogP of 14.52, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).