3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C48H39F3N8O6RuS — CID 140700986

About 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140700986) has the molecular formula C48H39F3N8O6RuS and a molecular weight of 1014.02 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140700986
• Molecular Formula: C48H39F3N8O6RuS
• Molecular Weight: 1014.02 g/mol
• Exact Mass: 1014.17
• IUPAC Name: 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H28F3N4.C18H11N3O6.CNS.Ru/c1-27(2,3)17-7-11-24-20(13-17)21-14-18(28(4,5)6)8-12-25(21)36(24)19-9-10-22(33-16-19)23-15-26(35-34-23)29(30,31)32;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;/h7-16H,1-6H3;1-11H;;/q-1;;-1;+2
• InChIKey: CCFGSBBQIAACSI-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 184.68 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.02
LogP ≤ 5	10.28
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 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140700986) is 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(C(F)(F)F)n[n-]2)nc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is CCFGSBBQIAACSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N4.C18H11N3O6.CNS.Ru/c1-27(2,3)17-7-11-24-20(13-17)21-14-18(28(4,5)6)8-12-25(21)36(24)19-9-10-22(33-16-19)23-15-26(35-34-23)29(30,31)32;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;/h7-16H,1-6H3;1-11H;;/q-1;;-1;+2.

What are the key properties of 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1014.02 g/mol, XLogP of 10.28, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140700986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).