[(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate

C106H68F6N18O14Ru2S2 — CID 159117392

IUPAC[(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)c2ccccc2n3C)c2ccc3c4ccccc4n(C)c3c2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3oc4ccccc4c3c2)ccn1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2]
InChIInChI=1S/C35H26F3N6.C33H20F3N4O2.2C18H11N3O6.2CNS.2Ru/c1-42-31-10-6-4-8-25(31)27-17-21(12-14-32(27)42)44(23-15-16-41-29(18-23)28(39)20-34(40)35(36,37)38)22-11-13-26-24-7-3-5-9-30(24)43(2)33(26)19-22;34-33(35,36)32(38)18-26(37)27-16-21(13-14-39-27)40(19-10-12-30-25(15-19)23-6-2-4-8-29(23)41-30)20-9-11-24-22-5-1-3-7-28(22)42-31(24)17-20;2*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*2-1-3;;/h3-20,39-40H,1-2H3;1-18,37-38H;2*1-11H;;;;/q2*-1;;;2*-1;2*+2/b28-20-,40-34-;26-18-,38-32-;;;;;;
InChIKeyKFGJTUFOFXGFGG-OMQQCATASA-N
MW2198.08 g/mol
LogP25.08
Rot. Bonds26

About [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate

[(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate (PubChem CID 159117392) has the molecular formula C106H68F6N18O14Ru2S2 and a molecular weight of 2198.08 g/mol. Its IUPAC name is [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate.

Molecular Properties

Compound Name[(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate
PubChem CID159117392
Molecular FormulaC106H68F6N18O14Ru2S2
Molecular Weight2198.08 g/mol
Exact Mass2198.26
IUPAC Name[(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate
SMILESO=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)c2ccccc2n3C)c2ccc3c4ccccc4n(C)c3c2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3oc4ccccc4c3c2)ccn1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2]
InChIInChI=1S/C35H26F3N6.C33H20F3N4O2.2C18H11N3O6.2CNS.2Ru/c1-42-31-10-6-4-8-25(31)27-17-21(12-14-32(27)42)44(23-15-16-41-29(18-23)28(39)20-34(40)35(36,37)38)22-11-13-26-24-7-3-5-9-30(24)43(2)33(26)19-22;34-33(35,36)32(38)18-26(37)27-16-21(13-14-39-27)40(19-10-12-30-25(15-19)23-6-2-4-8-29(23)41-30)20-9-11-24-22-5-1-3-7-28(22)42-31(24)17-20;2*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*2-1-3;;/h3-20,39-40H,1-2H3;1-18,37-38H;2*1-11H;;;;/q2*-1;;;2*-1;2*+2/b28-20-,40-34-;26-18-,38-32-;;;;;;
InChIKeyKFGJTUFOFXGFGG-OMQQCATASA-N
XLogP25.08
TPSA443.44 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms148
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002198.08
LogP ≤ 525.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

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'}

Analyze [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate?
The IUPAC name of [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate (CID 159117392) is [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate.
What is the SMILES notation for [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate?
The canonical SMILES for [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate is O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)c2ccccc2n3C)c2ccc3c4ccccc4n(C)c3c2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3oc4ccccc4c3c2)ccn1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].
What is the InChIKey of [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate?
The InChIKey is KFGJTUFOFXGFGG-OMQQCATASA-N. The full InChI is InChI=1S/C35H26F3N6.C33H20F3N4O2.2C18H11N3O6.2CNS.2Ru/c1-42-31-10-6-4-8-25(31)27-17-21(12-14-32(27)42)44(23-15-16-41-29(18-23)28(39)20-34(40)35(36,37)38)22-11-13-26-24-7-3-5-9-30(24)43(2)33(26)19-22;34-33(35,36)32(38)18-26(37)27-16-21(13-14-39-27)40(19-10-12-30-25(15-19)23-6-2-4-8-29(23)41-30)20-9-11-24-22-5-1-3-7-28(22)42-31(24)17-20;2*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*2-1-3;;/h3-20,39-40H,1-2H3;1-18,37-38H;2*1-11H;;;;/q2*-1;;;2*-1;2*+2/b28-20-,40-34-;26-18-,38-32-;;;;;;.
What are the key properties of [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate?
[(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate has a molecular weight of 2198.08 g/mol, XLogP of 25.08, 26 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[dibenzofuran-2-yl(dibenzofuran-3-yl)amino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;bis([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);bis(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-[(9-methylcarbazol-2-yl)-(9-methylcarbazol-3-yl)amino]-2-pyridinyl]but-1-enyl]azanide;diisothiocyanate is sourced from PubChem (CID 159117392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).