N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

C40H37F3N8O6RuS — CID 153445590

About N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153445590) has the molecular formula C40H37F3N8O6RuS and a molecular weight of 915.92 g/mol. Its IUPAC name is N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153445590
• Molecular Formula: C40H37F3N8O6RuS
• Molecular Weight: 915.92 g/mol
• Exact Mass: 916.16
• IUPAC Name: N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)N(c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1)C(C)(C)C.O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C22H15N3O6.C17H22F3N4.CNS.Ru/c26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;1-15(2,3)24(16(4,5)6)11-7-8-21-12(9-11)13-10-14(23-22-13)17(18,19)20;2-1-3;/h1-15H;7-10H,1-6H3;;/q;2*-1;+2/b7-3+,8-4+
• InChIKey: ITFPLNLQAQSVHW-OFXFRVRCSA-N
• XLogP: 8.21
• TPSA: 182.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.92
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 153445590) is N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)N(c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1)C(C)(C)C.O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is ITFPLNLQAQSVHW-OFXFRVRCSA-N. The full InChI is InChI=1S/C22H15N3O6.C17H22F3N4.CNS.Ru/c26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;1-15(2,3)24(16(4,5)6)11-7-8-21-12(9-11)13-10-14(23-22-13)17(18,19)20;2-1-3;/h1-15H;7-10H,1-6H3;;/q;2*-1;+2/b7-3+,8-4+;;;.

What are the key properties of N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 915.92 g/mol, XLogP of 8.21, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).