[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate

C124H119F9N18O8Ru2S3+4 — CID 161469933

About [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate

[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate (PubChem CID 161469933) has the molecular formula C124H119F9N18O8Ru2S3+4 and a molecular weight of 2458.76 g/mol. Its IUPAC name is [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate
• PubChem CID: 161469933
• Molecular Formula: C124H119F9N18O8Ru2S3+4
• Molecular Weight: 2458.76 g/mol
• Exact Mass: 2458.65
• IUPAC Name: [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate
• SMILES: [CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc(/C([NH-])=C\C(=N/[H])C(F)(F)F)[n+]1[CH2-])C(F)(F)F.[H]/N=C(\C=C(\[NH-])c1cc(CCC(CC)CCCC)cc[n+]1[CH2-])C(F)(F)F.[N-]=C=S.[Ru+4].[Ru+4]
• InChI: InChI=1S/C36H40F6N6.2C34H26N4O4S.C19H27F3N3.CNS.2Ru/c1-4-6-8-10-24-12-16-26(17-13-24)48(27-18-14-25(15-19-27)11-9-7-5-2)28-20-31(29(43)22-33(45)35(37,38)39)47(3)32(21-28)30(44)23-34(46)36(40,41)42;2*1-37-31(18-24(22-42-40)19-32(37)30-21-28(41-23-39)15-17-36-30)29-20-25(14-16-35-29)33-12-13-34(43-33)38(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-4-6-7-14(5-2)8-9-15-10-11-25(3)17(12-15)16(23)13-18(24)19(20,21)22;2-1-3;;/h12-23,43-46H,3-11H2,1-2H3;2*2-21,23,40H,1,22H2;10-14,23-24H,3-9H2,1-2H3;;;/q-2;;;2*-1;2*+4/b29-22-,30-23-,45-33+,46-34+;;;16-13-,24-18+
• InChIKey: CCTCSLAUIKFRFF-AKIMRXSGSA-N
• XLogP: 32.81
• TPSA: 353.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2458.76
LogP ≤ 5	32.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate?

The IUPAC name of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate (CID 161469933) is [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate.

What is the SMILES notation for [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate?

The canonical SMILES for [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate is [CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[CH2-][n+]1c(-c2cc(OC=O)ccn2)cc(COO)cc1-c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)s2)ccn1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc(/C([NH-])=C\C(=N/[H])C(F)(F)F)[n+]1[CH2-])C(F)(F)F.[H]/N=C(\C=C(\[NH-])c1cc(CCC(CC)CCCC)cc[n+]1[CH2-])C(F)(F)F.[N-]=C=S.[Ru+4].[Ru+4].

What is the InChIKey of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate?

The InChIKey is CCTCSLAUIKFRFF-AKIMRXSGSA-N. The full InChI is InChI=1S/C36H40F6N6.2C34H26N4O4S.C19H27F3N3.CNS.2Ru/c1-4-6-8-10-24-12-16-26(17-13-24)48(27-18-14-25(15-19-27)11-9-7-5-2)28-20-31(29(43)22-33(45)35(37,38)39)47(3)32(21-28)30(44)23-34(46)36(40,41)42;2*1-37-31(18-24(22-42-40)19-32(37)30-21-28(41-23-39)15-17-36-30)29-20-25(14-16-35-29)33-12-13-34(43-33)38(26-8-4-2-5-9-26)27-10-6-3-7-11-27;1-4-6-7-14(5-2)8-9-15-10-11-25(3)17(12-15)16(23)13-18(24)19(20,21)22;2-1-3;;/h12-23,43-46H,3-11H2,1-2H3;2*2-21,23,40H,1,22H2;10-14,23-24H,3-9H2,1-2H3;;;/q-2;;;2*-1;2*+4/b29-22-,30-23-,45-33+,46-34+;;;16-13-,24-18+;;;.

What are the key properties of [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate?

[(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate has a molecular weight of 2458.76 g/mol, XLogP of 32.81, 44 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[6-[(Z)-1-azanidyl-4,4,4-trifluoro-3-iminobut-1-enyl]-1-methanidyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(Z)-1-[4-(3-ethylheptyl)-1-methanidylpyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-(hydroperoxymethyl)-1-methanidyl-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]pyridin-1-ium-2-yl]-4-pyridinyl] formate);bis(ruthenium(4+));isothiocyanate is sourced from PubChem (CID 161469933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).