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

C62H61F3N8O7RuS — CID 140780472

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

N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780472) has the molecular formula C62H61F3N8O7RuS and a molecular weight of 1220.35 g/mol. Its IUPAC name is N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780472
• Molecular Formula: C62H61F3N8O7RuS
• Molecular Weight: 1220.35 g/mol
• Exact Mass: 1220.34
• IUPAC Name: N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.Cc1ccc(C#Cc2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)o1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C37H46F3N4O2.C24H15N3O5.CNS.Ru/c1-3-5-7-9-11-13-25-45-32-19-15-29(16-20-32)44(30-17-21-33(22-18-30)46-26-14-12-10-8-6-4-2)31-23-24-41-34(27-31)35-28-36(43-42-35)37(38,39)40;1-16-2-4-18(32-16)5-3-17-6-8-25-21(10-17)23-12-20(31-15-29)13-24(27-23)22-11-19(30-14-28)7-9-26-22;2-1-3;/h15-24,27-28H,3-14,25-26H2,1-2H3;2,4,6-15H,1H3;;/q-1;;-1;+2
• InChIKey: TWLVOMYRDQEETR-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 188.29 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.35
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780472) is N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.Cc1ccc(C#Cc2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)o1.[N-]=C=S.[Ru+2].

What is the InChIKey of N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is TWLVOMYRDQEETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N4O2.C24H15N3O5.CNS.Ru/c1-3-5-7-9-11-13-25-45-32-19-15-29(16-20-32)44(30-17-21-33(22-18-30)46-26-14-12-10-8-6-4-2)31-23-24-41-34(27-31)35-28-36(43-42-35)37(38,39)40;1-16-2-4-18(32-16)5-3-17-6-8-25-21(10-17)23-12-20(31-15-29)13-24(27-23)22-11-19(30-14-28)7-9-26-22;2-1-3;/h15-24,27-28H,3-14,25-26H2,1-2H3;2,4,6-15H,1H3;;/q-1;;-1;+2.

What are the key properties of N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1220.35 g/mol, XLogP of 15.30, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-octoxyphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(5-methylfuran-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).