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

C42H39F3N8O6RuS — CID 153445640

IUPACN,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
SMILESCC(C)(C)N(c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1)C(C)(C)C.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C24H17N3O6.C17H22F3N4.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;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;/h1-17H;7-10H,1-6H3;;/q;2*-1;+2/b8-3+,9-4+,10-5+;;;
InChIKeyDAXIKKWRSUPJKT-UPLNNSHZSA-N
MW941.95 g/mol
LogP8.82
Rot. Bonds13

About N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-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-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153445640) has the molecular formula C42H39F3N8O6RuS and a molecular weight of 941.95 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-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound NameN,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
PubChem CID153445640
Molecular FormulaC42H39F3N8O6RuS
Molecular Weight941.95 g/mol
Exact Mass942.17
IUPAC NameN,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
SMILESCC(C)(C)N(c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1)C(C)(C)C.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C24H17N3O6.C17H22F3N4.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;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;/h1-17H;7-10H,1-6H3;;/q;2*-1;+2/b8-3+,9-4+,10-5+;;;
InChIKeyDAXIKKWRSUPJKT-UPLNNSHZSA-N
XLogP8.82
TPSA182.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.95
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

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

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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-[(E)-2-formyloxyethenyl]-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-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 153445640) is N,N-ditert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-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-[(E)-2-formyloxyethenyl]-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-[(E)-2-formyloxyethenyl]-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(/C=C/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-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?
The InChIKey is DAXIKKWRSUPJKT-UPLNNSHZSA-N. The full InChI is InChI=1S/C24H17N3O6.C17H22F3N4.CNS.Ru/c28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;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;/h1-17H;7-10H,1-6H3;;/q;2*-1;+2/b8-3+,9-4+,10-5+;;;.
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-[(E)-2-formyloxyethenyl]-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-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 941.95 g/mol, XLogP of 8.82, 13 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-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).