N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C55H37F3N8O5RuS — CID 140780492

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

N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780492) has the molecular formula C55H37F3N8O5RuS and a molecular weight of 1080.08 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780492
• Molecular Formula: C55H37F3N8O5RuS
• Molecular Weight: 1080.08 g/mol
• Exact Mass: 1080.16
• IUPAC Name: N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4ccc5oc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C31H19N3O5.C23H18F3N4.CNS.Ru/c35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;1-15-3-7-17(8-4-15)30(18-9-5-16(2)6-10-18)19-11-12-27-20(13-19)21-14-22(29-28-21)23(24,25)26;2-1-3;/h1-19H;3-14H,1-2H3;;/q;2*-1;+2/b6-5+
• InChIKey: PRNAJPDEBXPZCI-FWMLTEASSA-N
• XLogP: 13.21
• TPSA: 169.83 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.08
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780492) is N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is Cc1ccc(N(c2ccc(C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4ccc5oc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is PRNAJPDEBXPZCI-FWMLTEASSA-N. The full InChI is InChI=1S/C31H19N3O5.C23H18F3N4.CNS.Ru/c35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;1-15-3-7-17(8-4-15)30(18-9-5-16(2)6-10-18)19-11-12-27-20(13-19)21-14-22(29-28-21)23(24,25)26;2-1-3;/h1-19H;3-14H,1-2H3;;/q;2*-1;+2/b6-5+;;;.

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

N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1080.08 g/mol, XLogP of 13.21, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[6-[4-[(E)-2-dibenzofuran-2-ylethenyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).