[1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C44H36F3N7O6RuS2 — CID 140687463

IUPAC[1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESO=COc1ccnc(-c2cc3cc(OC=O)ccc3c(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C22H13N3O6.C21H23F3N3S.CNS.Ru/c26-11-29-15-1-2-18-14(7-15)8-20(19-9-16(30-12-27)3-5-23-19)25-22(18)21-10-17(31-13-28)4-6-24-21;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h1-13H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b;8-7+,18-14-,26-20-;;
InChIKeyULVYLNXHWYASCI-ICVPJMDJSA-N
MW981.01 g/mol
LogP11.03
Rot. Bonds17

About [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

[1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687463) has the molecular formula C44H36F3N7O6RuS2 and a molecular weight of 981.01 g/mol. Its IUPAC name is [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Name[1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
PubChem CID140687463
Molecular FormulaC44H36F3N7O6RuS2
Molecular Weight981.01 g/mol
Exact Mass981.12
IUPAC Name[1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESO=COc1ccnc(-c2cc3cc(OC=O)ccc3c(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C22H13N3O6.C21H23F3N3S.CNS.Ru/c26-11-29-15-1-2-18-14(7-15)8-20(19-9-16(30-12-27)3-5-23-19)25-22(18)21-10-17(31-13-28)4-6-24-21;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h1-13H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b;8-7+,18-14-,26-20-;;
InChIKeyULVYLNXHWYASCI-ICVPJMDJSA-N
XLogP11.03
TPSA200.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.01
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

Analyze [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The IUPAC name of [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 140687463) is [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The canonical SMILES for [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=COc1ccnc(-c2cc3cc(OC=O)ccc3c(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].
What is the InChIKey of [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The InChIKey is ULVYLNXHWYASCI-ICVPJMDJSA-N. The full InChI is InChI=1S/C22H13N3O6.C21H23F3N3S.CNS.Ru/c26-11-29-15-1-2-18-14(7-15)8-20(19-9-16(30-12-27)3-5-23-19)25-22(18)21-10-17(31-13-28)4-6-24-21;1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;2-1-3;/h1-13H;7-14,25-26H,2-6H2,1H3;;/q;2*-1;+2/b;8-7+,18-14-,26-20-;;.
What are the key properties of [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
[1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 981.01 g/mol, XLogP of 11.03, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).