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

C54H45F3N8O6RuS — CID 140701169

About N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140701169) has the molecular formula C54H45F3N8O6RuS and a molecular weight of 1092.13 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140701169
• Molecular Formula: C54H45F3N8O6RuS
• Molecular Weight: 1092.13 g/mol
• Exact Mass: 1092.22
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H34F3N4.C18H11N3O6.CNS.Ru/c1-33(2,3)25-10-16-28(17-11-25)42(29-18-12-26(13-19-29)34(4,5)6)27-14-7-23(8-15-27)24-9-20-30(39-22-24)31-21-32(41-40-31)35(36,37)38;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h7-22H,1-6H3;1-11H;;/q-1;;-1;+2
• InChIKey: WBKFHNQDRJLBLH-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 182.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.13
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140701169) is N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=COc1ccnc(-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)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is WBKFHNQDRJLBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N4.C18H11N3O6.CNS.Ru/c1-33(2,3)25-10-16-28(17-11-25)42(29-18-12-26(13-19-29)34(4,5)6)27-14-7-23(8-15-27)24-9-20-30(39-22-24)31-21-32(41-40-31)35(36,37)38;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h7-22H,1-6H3;1-11H;;/q-1;;-1;+2.

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

N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1092.13 g/mol, XLogP of 12.32, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140701169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).