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 |
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| PubChem CID | 140780448 |
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| Molecular Formula | C55H41F3N8O4RuS3 |
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| Molecular Weight | 1132.25 g/mol |
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| Exact Mass | 1132.14 |
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| 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 |
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| 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] |
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| 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 |
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| InChIKey | VPEWJRCWKIUNJI-UHFFFAOYSA-N |
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| XLogP | 13.83 |
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| TPSA | 156.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| 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'} |
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Analyze 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 with MolForge
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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).