N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C55H47F3N8O6RuS2 — CID 140780459

About N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780459) has the molecular formula C55H47F3N8O6RuS2 and a molecular weight of 1138.23 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780459
• Molecular Formula: C55H47F3N8O6RuS2
• Molecular Weight: 1138.23 g/mol
• Exact Mass: 1138.21
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4scc5c4OCCO5)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H30F3N4.C25H17N3O6S.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;29-14-33-17-4-6-27-20(10-17)22-12-18(34-15-30)11-21(28-22)19-9-16(3-5-26-19)1-2-24-25-23(13-35-24)31-7-8-32-25;2-1-3;/h7-18H,1-6H3;1-6,9-15H,7-8H2;;/q-1;;-1;+2/b;2-1+
• InChIKey: YOJHOQUPPUKKKD-WFNHHOHWSA-N
• XLogP: 13.12
• TPSA: 175.15 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.23
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780459) is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4scc5c4OCCO5)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is YOJHOQUPPUKKKD-WFNHHOHWSA-N. The full InChI is InChI=1S/C29H30F3N4.C25H17N3O6S.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;29-14-33-17-4-6-27-20(10-17)22-12-18(34-15-30)11-21(28-22)19-9-16(3-5-26-19)1-2-24-25-23(13-35-24)31-7-8-32-25;2-1-3;/h7-18H,1-6H3;1-6,9-15H,7-8H2;;/q-1;;-1;+2/b;2-1+;;.

What are the key properties of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1138.23 g/mol, XLogP of 13.12, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).