[(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C59H39F3N10O6RuS — CID 140701051

About [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

[(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 140701051) has the molecular formula C59H39F3N10O6RuS and a molecular weight of 1174.16 g/mol. Its IUPAC name is [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 140701051
• Molecular Formula: C59H39F3N10O6RuS
• Molecular Weight: 1174.16 g/mol
• Exact Mass: 1174.18
• IUPAC Name: [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
• SMILES: O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(N(c3ccc4c(c3)[nH]c3ccccc34)c3ccc4c(c3)c3ccccc3n4C)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C40H28F3N6.C18H11N3O6.CNS.Ru/c1-48-37-9-5-3-7-31(37)32-21-27(15-17-38(32)48)49(28-14-16-30-29-6-2-4-8-34(29)47-35(30)22-28)26-12-10-24(11-13-26)25-18-19-46-36(20-25)33(44)23-39(45)40(41,42)43;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h2-23,44-45,47H,1H3;1-11H;;/q-1;;-1;+2/b33-23-,45-39-
• InChIKey: ZGGSLANXKMCAPT-QCWLSABRSA-N
• XLogP: 13.94
• TPSA: 224.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.16
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 140701051) is [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2ccc(N(c3ccc4c(c3)[nH]c3ccccc34)c3ccc4c(c3)c3ccccc3n4C)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is ZGGSLANXKMCAPT-QCWLSABRSA-N. The full InChI is InChI=1S/C40H28F3N6.C18H11N3O6.CNS.Ru/c1-48-37-9-5-3-7-31(37)32-21-27(15-17-38(32)48)49(28-14-16-30-29-6-2-4-8-34(29)47-35(30)22-28)26-12-10-24(11-13-26)25-18-19-46-36(20-25)33(44)23-39(45)40(41,42)43;22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;2-1-3;/h2-23,44-45,47H,1H3;1-11H;;/q-1;;-1;+2/b33-23-,45-39-;;;.

What are the key properties of [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?

[(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1174.16 g/mol, XLogP of 13.94, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-[4-[9H-carbazol-2-yl-(9-methylcarbazol-3-yl)amino]phenyl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140701051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).