N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C55H41F3N8O4RuS3 — CID 140780448

About N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780448) has the molecular formula C55H41F3N8O4RuS3 and a molecular weight of 1132.25 g/mol. Its IUPAC name is N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780448
• Molecular Formula: C55H41F3N8O4RuS3
• Molecular Weight: 1132.25 g/mol
• Exact Mass: 1132.14
• IUPAC Name: N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.FC(F)(F)c1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)[n-]n1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H25N3O4S.C25H16F3N4S.CNS.Ru/c1-2-3-4-5-6-22-11-14-37-29(22)8-7-21-9-12-30-25(15-21)27-17-24(36-20-34)18-28(32-27)26-16-23(35-19-33)10-13-31-26;26-25(27,28)23-16-21(30-31-23)20-15-17(13-14-29-20)22-11-12-24(33-22)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2-1-3;/h9-20H,2-6H2,1H3;1-16H;;/q;2*-1;+2
• InChIKey: VPEWJRCWKIUNJI-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 156.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.25
LogP ≤ 5	13.83
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 N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780448) is N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.FC(F)(F)c1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)[n-]n1.[N-]=C=S.[Ru+2].

What is the InChIKey of N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is VPEWJRCWKIUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S.C25H16F3N4S.CNS.Ru/c1-2-3-4-5-6-22-11-14-37-29(22)8-7-21-9-12-30-25(15-21)27-17-24(36-20-34)18-28(32-27)26-16-23(35-19-33)10-13-31-26;26-25(27,28)23-16-21(30-31-23)20-15-17(13-14-29-20)22-11-12-24(33-22)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2-1-3;/h9-20H,2-6H2,1H3;1-16H;;/q;2*-1;+2.

What are the key properties of N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1132.25 g/mol, XLogP of 13.83, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-5-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]thiophen-2-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).