N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C50H33F3N10O4RuS3 — CID 153435198

About N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435198) has the molecular formula C50H33F3N10O4RuS3 and a molecular weight of 1092.14 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153435198
• Molecular Formula: C50H33F3N10O4RuS3
• Molecular Weight: 1092.14 g/mol
• Exact Mass: 1092.08
• IUPAC Name: N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CC#Cc1cscc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.Cc1ccc(N(c2ccc(C)cc2)c2ncnc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C28H17N3O4S2.C21H16F3N6.CNS.Ru/c1-2-3-19-14-36-15-22(19)28-5-4-27(37-28)18-6-8-29-23(10-18)25-12-21(35-17-33)13-26(31-25)24-11-20(34-16-32)7-9-30-24;1-13-3-7-15(8-4-13)30(16-9-5-14(2)6-10-16)20-26-12-25-19(27-20)17-11-18(29-28-17)21(22,23)24;2-1-3;/h4-17H,1H3;3-12H,1-2H3;;/q;2*-1;+2
• InChIKey: SCCFKZLHAZWMMZ-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 182.47 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.14
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435198) is N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

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

The canonical SMILES for N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CC#Cc1cscc1-c1ccc(-c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)s1.Cc1ccc(N(c2ccc(C)cc2)c2ncnc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.[N-]=C=S.[Ru+2].

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

The InChIKey is SCCFKZLHAZWMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O4S2.C21H16F3N6.CNS.Ru/c1-2-3-19-14-36-15-22(19)28-5-4-27(37-28)18-6-8-29-23(10-18)25-12-21(35-17-33)13-26(31-25)24-11-20(34-16-32)7-9-30-24;1-13-3-7-15(8-4-13)30(16-9-5-14(2)6-10-16)20-26-12-25-19(27-20)17-11-18(29-28-17)21(22,23)24;2-1-3;/h4-17H,1H3;3-12H,1-2H3;;/q;2*-1;+2.

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

N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1092.14 g/mol, XLogP of 11.76, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-methylphenyl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazin-2-amine;[2-[4-formyloxy-6-[4-[5-(4-prop-1-ynylthiophen-3-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).