6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate

C54H48F3N8O6RuS3 — CID 140687530

About 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate

6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate (PubChem CID 140687530) has the molecular formula C54H48F3N8O6RuS3 and a molecular weight of 1159.29 g/mol. Its IUPAC name is 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate.

Molecular Properties

• Compound Name: 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate
• PubChem CID: 140687530
• Molecular Formula: C54H48F3N8O6RuS3
• Molecular Weight: 1159.29 g/mol
• Exact Mass: 1159.19
• IUPAC Name: 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate
• SMILES: O=COc1cc(-c2nccc3cc(OC=O)sc23)nc(-c2nccc3cc(OC=O)sc23)c1.[H]/N=C(/C=C(\N)c1ccc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+]
• InChI: InChI=1S/C31H37F3N4.C22H11N3O6S2.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-29(37-22-27)28(35)21-30(36)31(32,33)34;26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;2-1-3;/h11-22,36H,3-10,35H2,1-2H3;1-11H;;/q;;-1;+1/b28-21-,36-30-
• InChIKey: UQRPAUBTIWGWJW-KNCIIWPGSA-N
• XLogP: 13.80
• TPSA: 205.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.29
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate?

The IUPAC name of 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate (CID 140687530) is 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate.

What is the SMILES notation for 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate?

The canonical SMILES for 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate is O=COc1cc(-c2nccc3cc(OC=O)sc23)nc(-c2nccc3cc(OC=O)sc23)c1.[H]/N=C(/C=C(\N)c1ccc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cn1)C(F)(F)F.[N-]=C=S.[Ru+].

What is the InChIKey of 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate?

The InChIKey is UQRPAUBTIWGWJW-KNCIIWPGSA-N. The full InChI is InChI=1S/C31H37F3N4.C22H11N3O6S2.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-29(37-22-27)28(35)21-30(36)31(32,33)34;26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;2-1-3;/h11-22,36H,3-10,35H2,1-2H3;1-11H;;/q;;-1;+1/b28-21-,36-30-;;;.

What are the key properties of 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate?

6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate has a molecular weight of 1159.29 g/mol, XLogP of 13.80, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-N,N-bis(4-pentylphenyl)pyridin-3-amine;[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;ruthenium(1+);isothiocyanate is sourced from PubChem (CID 140687530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).