About N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780480) has the molecular formula C55H55F3N8O4RuS2
and a molecular weight of 1114.29 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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 | 140780480 |
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| Molecular Formula | C55H55F3N8O4RuS2 |
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| Molecular Weight | 1114.29 g/mol |
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| Exact Mass | 1114.28 |
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| IUPAC Name | N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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 | CCCCCCN(c1ccc(C(C)(C)C)cc1)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2] |
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| InChI | InChI=1S/C29H25N3O4S.C25H30F3N4.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;1-5-6-7-8-15-32(19-11-9-18(10-12-19)24(2,3)4)20-13-14-29-21(16-20)22-17-23(31-30-22)25(26,27)28;2-1-3;/h9-20H,2-6H2,1H3;9-14,16-17H,5-8,15H2,1-4H3;;/q;2*-1;+2 |
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| InChIKey | LJYDALAJJWKYMM-UHFFFAOYSA-N |
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| XLogP | 13.65 |
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| TPSA | 156.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 73 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1114.29 |
| LogP ≤ 5 | 13.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780480) is N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCN(c1ccc(C(C)(C)C)cc1)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CCCCCCc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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 LJYDALAJJWKYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S.C25H30F3N4.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;1-5-6-7-8-15-32(19-11-9-18(10-12-19)24(2,3)4)20-13-14-29-21(16-20)22-17-23(31-30-22)25(26,27)28;2-1-3;/h9-20H,2-6H2,1H3;9-14,16-17H,5-8,15H2,1-4H3;;/q;2*-1;+2.
What are the key properties of N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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 1114.29 g/mol, XLogP of 13.65, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-hexyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-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 140780480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).