[1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C46H34F3N7O6RuS2 — CID 153445644

IUPAC[1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1cc(-c2nccc3cc(OC=O)ccc23)nc(-c2nccc3cc(OC=O)ccc23)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C26H15N3O6.C19H19F3N3S.CNS.Ru/c30-13-33-18-1-3-21-16(9-18)5-7-27-25(21)23-11-20(35-15-32)12-24(29-23)26-22-4-2-19(34-14-31)10-17(22)6-8-28-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h1-15H;7-12H,2-6H2,1H3;;/q;2*-1;+2
InChIKeyPZOPJFJJRPFCOI-UHFFFAOYSA-N
MW1003.02 g/mol
LogP10.74
Rot. Bonds15

About [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153445644) has the molecular formula C46H34F3N7O6RuS2 and a molecular weight of 1003.02 g/mol. Its IUPAC name is [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name[1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID153445644
Molecular FormulaC46H34F3N7O6RuS2
Molecular Weight1003.02 g/mol
Exact Mass1003.10
IUPAC Name[1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1cc(-c2nccc3cc(OC=O)ccc23)nc(-c2nccc3cc(OC=O)ccc23)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C26H15N3O6.C19H19F3N3S.CNS.Ru/c30-13-33-18-1-3-21-16(9-18)5-7-27-25(21)23-11-20(35-15-32)12-24(29-23)26-22-4-2-19(34-14-31)10-17(22)6-8-28-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h1-15H;7-12H,2-6H2,1H3;;/q;2*-1;+2
InChIKeyPZOPJFJJRPFCOI-UHFFFAOYSA-N
XLogP10.74
TPSA179.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.02
LogP ≤ 510.74
H-Bond Donors ≤ 50
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-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153445644) is [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1cc(-c2nccc3cc(OC=O)ccc23)nc(-c2nccc3cc(OC=O)ccc23)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is PZOPJFJJRPFCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O6.C19H19F3N3S.CNS.Ru/c30-13-33-18-1-3-21-16(9-18)5-7-27-25(21)23-11-20(35-15-32)12-24(29-23)26-22-4-2-19(34-14-31)10-17(22)6-8-28-26;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h1-15H;7-12H,2-6H2,1H3;;/q;2*-1;+2.
What are the key properties of [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
[1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1003.02 g/mol, XLogP of 10.74, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-formyloxy-6-(6-formyloxyisoquinolin-1-yl)-2-pyridinyl]isoquinolin-6-yl] formate;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).