N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C50H34F3N9O4RuS2 — CID 140780514

About N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140780514) has the molecular formula C50H34F3N9O4RuS2 and a molecular weight of 1047.08 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140780514
• Molecular Formula: C50H34F3N9O4RuS2
• Molecular Weight: 1047.08 g/mol
• Exact Mass: 1047.12
• IUPAC Name: N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4cc5ccncc5s4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C26H16N4O4S.C23H18F3N4.CNS.Ru/c31-15-33-19-5-8-29-23(11-19)25-13-20(34-16-32)12-24(30-25)22-9-17(3-7-28-22)1-2-21-10-18-4-6-27-14-26(18)35-21;1-15-3-7-17(8-4-15)30(18-9-5-16(2)6-10-18)19-11-12-27-20(13-19)21-14-22(29-28-21)23(24,25)26;2-1-3;/h1-16H;3-14H,1-2H3;;/q;2*-1;+2/b2-1+
• InChIKey: WHMNARXKYUJJNK-YOTINIEPSA-N
• XLogP: 11.92
• TPSA: 169.58 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.08
LogP ≤ 5	11.92
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-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140780514) is N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is Cc1ccc(N(c2ccc(C)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/c4cc5ccncc5s4)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is WHMNARXKYUJJNK-YOTINIEPSA-N. The full InChI is InChI=1S/C26H16N4O4S.C23H18F3N4.CNS.Ru/c31-15-33-19-5-8-29-23(11-19)25-13-20(34-16-32)12-24(30-25)22-9-17(3-7-28-22)1-2-21-10-18-4-6-27-14-26(18)35-21;1-15-3-7-17(8-4-15)30(18-9-5-16(2)6-10-18)19-11-12-27-20(13-19)21-14-22(29-28-21)23(24,25)26;2-1-3;/h1-16H;3-14H,1-2H3;;/q;2*-1;+2/b2-1+;;;.

What are the key properties of N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1047.08 g/mol, XLogP of 11.92, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[(E)-2-thieno[2,3-c]pyridin-2-ylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).