tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)

C36H54N15Ru3S9+3 — CID 139254591

IUPACtris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)
SMILESC1CSCCSCCS1.C1CSCCSCCS1.C1CSCCSCCS1.Cn1cnc2c([NH-])ncnc21.Cn1cnc2c([NH-])ncnc21.Cn1cnc2c([NH-])ncnc21.[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/3C6H6N5.3C6H12S3.3Ru/c3*1-11-3-10-4-5(7)8-2-9-6(4)11;3*1-2-8-5-6-9-4-3-7-1;;;/h3*2-3H,1H3,(H-,7,8,9);3*1-6H2;;;/q3*-1;;;;3*+2
InChIKeyHDFHZRHCGFNBAH-UHFFFAOYSA-N
MW1288.75 g/mol
LogP9.73
Rot. Bonds

About tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)

tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane) (PubChem CID 139254591) has the molecular formula C36H54N15Ru3S9+3 and a molecular weight of 1288.75 g/mol. Its IUPAC name is tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane).

Molecular Properties

Compound Nametris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)
PubChem CID139254591
Molecular FormulaC36H54N15Ru3S9+3
Molecular Weight1288.75 g/mol
Exact Mass1289.93
IUPAC Nametris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)
SMILESC1CSCCSCCS1.C1CSCCSCCS1.C1CSCCSCCS1.Cn1cnc2c([NH-])ncnc21.Cn1cnc2c([NH-])ncnc21.Cn1cnc2c([NH-])ncnc21.[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/3C6H6N5.3C6H12S3.3Ru/c3*1-11-3-10-4-5(7)8-2-9-6(4)11;3*1-2-8-5-6-9-4-3-7-1;;;/h3*2-3H,1H3,(H-,7,8,9);3*1-6H2;;;/q3*-1;;;;3*+2
InChIKeyHDFHZRHCGFNBAH-UHFFFAOYSA-N
XLogP9.73
TPSA202.20 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.75
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)?
The IUPAC name of tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane) (CID 139254591) is tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane).
What is the SMILES notation for tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)?
The canonical SMILES for tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane) is C1CSCCSCCS1.C1CSCCSCCS1.C1CSCCSCCS1.Cn1cnc2c([NH-])ncnc21.Cn1cnc2c([NH-])ncnc21.Cn1cnc2c([NH-])ncnc21.[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)?
The InChIKey is HDFHZRHCGFNBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6N5.3C6H12S3.3Ru/c3*1-11-3-10-4-5(7)8-2-9-6(4)11;3*1-2-8-5-6-9-4-3-7-1;;;/h3*2-3H,1H3,(H-,7,8,9);3*1-6H2;;;/q3*-1;;;;3*+2.
What are the key properties of tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane)?
tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane) has a molecular weight of 1288.75 g/mol, XLogP of 9.73, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris((9-methylpurin-6-yl)azanide);tris(ruthenium(2+));tris(1,4,7-trithionane) is sourced from PubChem (CID 139254591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).