N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate

C156H129F9N24O18Ru3S3 — CID 157080732

About N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate

N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate (PubChem CID 157080732) has the molecular formula C156H129F9N24O18Ru3S3 and a molecular weight of 3198.29 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate
• PubChem CID: 157080732
• Molecular Formula: C156H129F9N24O18Ru3S3
• Molecular Weight: 3198.29 g/mol
• Exact Mass: 3198.61
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate
• 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.CC(C)(C)c1ccc(N(c2ccc(-c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.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.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
• InChI: InChI=1S/2C35H34F3N4.C29H28F3N4.3C18H11N3O6.3CNS.3Ru/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;1-33(2,3)25-9-15-28(16-10-25)42(29-17-11-26(12-18-29)34(4,5)6)27-13-7-23(8-14-27)24-19-20-39-30(21-24)31-22-32(41-40-31)35(36,37)38;1-27(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;3*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;3*2-1-3;;;/h2*7-22H,1-6H3;7-16H,1-6H3;3*1-11H;;;;;;/q3*-1;;;;3*-1;3*+2
• InChIKey: ADMYEWYDPKFWAL-UHFFFAOYSA-N
• XLogP: 34.92
• TPSA: 550.66 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3198.29
LogP ≤ 5	34.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

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-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate (CID 157080732) is N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate.

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

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate 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.CC(C)(C)c1ccc(N(c2ccc(-c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.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.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].

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

The InChIKey is ADMYEWYDPKFWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H34F3N4.C29H28F3N4.3C18H11N3O6.3CNS.3Ru/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;1-33(2,3)25-9-15-28(16-10-25)42(29-17-11-26(12-18-29)34(4,5)6)27-13-7-23(8-14-27)24-19-20-39-30(21-24)31-22-32(41-40-31)35(36,37)38;1-27(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;3*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;3*2-1-3;;;/h2*7-22H,1-6H3;7-16H,1-6H3;3*1-11H;;;;;;/q3*-1;;;;3*-1;3*+2.

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

N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate has a molecular weight of 3198.29 g/mol, XLogP of 34.92, 36 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;3,6-ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));triisothiocyanate is sourced from PubChem (CID 157080732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).