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

C59H47F3N8O4RuS — CID 140780509

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

N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780509) has the molecular formula C59H47F3N8O4RuS and a molecular weight of 1122.21 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780509
• Molecular Formula: C59H47F3N8O4RuS
• Molecular Weight: 1122.21 g/mol
• Exact Mass: 1122.24
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cccc5ccccc45)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C29H30F3N4.C29H17N3O4.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;33-18-35-23-11-13-31-27(15-23)29-17-24(36-19-34)16-28(32-29)26-14-20(10-12-30-26)8-9-22-6-3-5-21-4-1-2-7-25(21)22;2-1-3;/h7-18H,1-6H3;1-7,10-19H;;/q-1;;-1;+2
• InChIKey: KWOMXSVWSGGBEJ-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 156.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.21
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780509) is N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4cccc5ccccc45)ccn3)n2)c1.[N-]=C=S.[Ru+2].

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

The InChIKey is KWOMXSVWSGGBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N4.C29H17N3O4.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-33-24(17-23)25-18-26(35-34-25)29(30,31)32;33-18-35-23-11-13-31-27(15-23)29-17-24(36-19-34)16-28(32-29)26-14-20(10-12-30-26)8-9-22-6-3-5-21-4-1-2-7-25(21)22;2-1-3;/h7-18H,1-6H3;1-7,10-19H;;/q-1;;-1;+2.

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

N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1122.21 g/mol, XLogP of 13.67, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).