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

C42H34F3N7O6RuS2 — CID 140687533

IUPAC[1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-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(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C22H13N3O6.C19H21F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-13H;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;
InChIKeySYQCHGATRAWSFF-NQAHWAGXSA-N
MW954.97 g/mol
LogP10.53
Rot. Bonds16

About [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-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-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687533) has the molecular formula C42H34F3N7O6RuS2 and a molecular weight of 954.97 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-(3-hexylthiophen-2-yl)-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-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
PubChem CID140687533
Molecular FormulaC42H34F3N7O6RuS2
Molecular Weight954.97 g/mol
Exact Mass955.10
IUPAC Name[1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-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(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
InChIInChI=1S/C22H13N3O6.C19H21F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-13H;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;
InChIKeySYQCHGATRAWSFF-NQAHWAGXSA-N
XLogP10.53
TPSA200.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.97
LogP ≤ 510.53
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'}

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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-(3-hexylthiophen-2-yl)-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-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 140687533) is [1,3-bis(4-formyloxy-2-pyridinyl)isoquinolin-6-yl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-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-(3-hexylthiophen-2-yl)-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-(3-hexylthiophen-2-yl)-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(-c2sccc2CCCCCC)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-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The InChIKey is SYQCHGATRAWSFF-NQAHWAGXSA-N. The full InChI is InChI=1S/C22H13N3O6.C19H21F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-13H;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;.
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-(3-hexylthiophen-2-yl)-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-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 954.97 g/mol, XLogP of 10.53, 16 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-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).