[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate

C54H37F3N10O6RuS — CID 140701162

About [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate

[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate (PubChem CID 140701162) has the molecular formula C54H37F3N10O6RuS and a molecular weight of 1112.08 g/mol. Its IUPAC name is [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate
• PubChem CID: 140701162
• Molecular Formula: C54H37F3N10O6RuS
• Molecular Weight: 1112.08 g/mol
• Exact Mass: 1112.16
• IUPAC Name: [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate
• SMILES: 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.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C35H26F3N6.C18H11N3O6.CNS.Ru/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;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;/h3-20,39-40H,1-2H3;1-11H;;/q-1;;-1;+2/b28-20-,40-34-
• InChIKey: RFZHUHQZESVQNU-RWVKVQGSSA-N
• XLogP: 12.28
• TPSA: 213.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.08
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate?

The IUPAC name of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate (CID 140701162) is [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate.

What is the SMILES notation for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate?

The canonical SMILES for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate is 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.[N-]=C=S.[Ru+2].

What is the InChIKey of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate?

The InChIKey is RFZHUHQZESVQNU-RWVKVQGSSA-N. The full InChI is InChI=1S/C35H26F3N6.C18H11N3O6.CNS.Ru/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;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;/h3-20,39-40H,1-2H3;1-11H;;/q-1;;-1;+2/b28-20-,40-34-;;;.

What are the key properties of [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate?

[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate has a molecular weight of 1112.08 g/mol, XLogP of 12.28, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;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;isothiocyanate is sourced from PubChem (CID 140701162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).