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

C63H58F3N7O7RuS — CID 140780321

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

[2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780321) has the molecular formula C63H58F3N7O7RuS and a molecular weight of 1215.33 g/mol. Its IUPAC name is [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140780321
• Molecular Formula: C63H58F3N7O7RuS
• Molecular Weight: 1215.33 g/mol
• Exact Mass: 1215.31
• IUPAC Name: [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4ccc5oc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C31H41F3N3O2.C31H17N3O5.CNS.Ru/c1-3-5-7-9-11-13-20-38-27-16-15-17-28(39-21-14-12-10-8-6-4-2)30(27)24-18-19-35-25(22-24)26-23-29(37-36-26)31(32,33)34;35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;2-1-3;/h15-19,22-23H,3-14,20-21H2,1-2H3;1-4,7-19H;;/q-1;;-1;+2
• InChIKey: LNANOWKCMOMNKK-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 185.05 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.33
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780321) is [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4ccc5oc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is LNANOWKCMOMNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N3O2.C31H17N3O5.CNS.Ru/c1-3-5-7-9-11-13-20-38-27-16-15-17-28(39-21-14-12-10-8-6-4-2)30(27)24-18-19-35-25(22-24)26-23-29(37-36-26)31(32,33)34;35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;2-1-3;/h15-19,22-23H,3-14,20-21H2,1-2H3;1-4,7-19H;;/q-1;;-1;+2.

What are the key properties of [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

[2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1215.33 g/mol, XLogP of 15.50, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[4-(2-dibenzofuran-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dioctoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).