N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C65H67F3N8O4RuS2 — CID 140780419

About N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780419) has the molecular formula C65H67F3N8O4RuS2 and a molecular weight of 1246.50 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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780419
• Molecular Formula: C65H67F3N8O4RuS2
• Molecular Weight: 1246.50 g/mol
• Exact Mass: 1246.37
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-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.CCCCCCC(CCCC)Cc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H37N3O4S.C29H30F3N4.CNS.Ru/c1-3-5-7-8-10-26(9-6-4-2)19-28-15-18-43-35(28)12-11-27-13-16-36-31(20-27)33-22-30(42-25-40)23-34(38-33)32-21-29(41-24-39)14-17-37-32;1-27(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;2-1-3;/h13-18,20-26H,3-10,19H2,1-2H3;7-18H,1-6H3;;/q;2*-1;+2
• InChIKey: GPCSIWYVBHUFEC-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 156.69 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.50
LogP ≤ 5	16.90
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'}

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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780419) is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-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.CCCCCCC(CCCC)Cc1ccsc1C#Cc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is GPCSIWYVBHUFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4S.C29H30F3N4.CNS.Ru/c1-3-5-7-8-10-26(9-6-4-2)19-28-15-18-43-35(28)12-11-27-13-16-36-31(20-27)33-22-30(42-25-40)23-34(38-33)32-21-29(41-24-39)14-17-37-32;1-27(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;2-1-3;/h13-18,20-26H,3-10,19H2,1-2H3;7-18H,1-6H3;;/q;2*-1;+2.

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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1246.50 g/mol, XLogP of 16.90, 20 rotatable bonds, 0 hydrogen bond donors, and 12 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-[2-[3-(2-butyloctyl)thiophen-2-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).