bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)

C29H26N6PRu — CID 58788804

IUPACbis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)
SMILESCc1cc(-c2nccc3ccccc23)[n-]n1.Cc1cc(-c2nccc3ccccc23)[n-]n1.[CH2-]/C=C\P.[Ru+3]
InChIInChI=1S/2C13H10N3.C3H6P.Ru/c2*1-9-8-12(16-15-9)13-11-5-3-2-4-10(11)6-7-14-13;1-2-3-4;/h2*2-8H,1H3;2-3H,1,4H2;/q3*-1;+3/b;;3-2-;
InChIKeyVTASHJJHINUTEJ-GDNVVUIBSA-N
MW590.61 g/mol
LogP6.33
Rot. Bonds2

About bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)

bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+) (PubChem CID 58788804) has the molecular formula C29H26N6PRu and a molecular weight of 590.61 g/mol. Its IUPAC name is bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+).

Molecular Properties

Compound Namebis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)
PubChem CID58788804
Molecular FormulaC29H26N6PRu
Molecular Weight590.61 g/mol
Exact Mass591.10
IUPAC Namebis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)
SMILESCc1cc(-c2nccc3ccccc23)[n-]n1.Cc1cc(-c2nccc3ccccc23)[n-]n1.[CH2-]/C=C\P.[Ru+3]
InChIInChI=1S/2C13H10N3.C3H6P.Ru/c2*1-9-8-12(16-15-9)13-11-5-3-2-4-10(11)6-7-14-13;1-2-3-4;/h2*2-8H,1H3;2-3H,1,4H2;/q3*-1;+3/b;;3-2-;
InChIKeyVTASHJJHINUTEJ-GDNVVUIBSA-N
XLogP6.33
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(4-(5-methylpyrazol-2-id-3-yl)quinazoline);platinum(2+)
CID 140723078
iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine
CID 20807299
2-(5-methylpyrazol-2-id-3-yl)pyridine
CID 22090468
carbanide;iridium;1-phenylisoquinoline
CID 166502152
iridium(3+);tris(2-(5-methylpyrazol-2-id-3-yl)pyridine)
CID 159822553
2-(5-methylpyrazol-2-id-3-yl)pyridine;platinum;bis(yttrium)
CID 148900201
4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
CID 163765492
zinc;carbanide;2-(5-methylpyrazol-2-id-3-yl)pyridine
CID 156628337
bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);osmium(2+);phosphane
CID 58788802
6-isoquinolin-1-yl-1,3,5-triazine-2,4-diamine
CID 10130944
2-isoquinolin-1-yl-5-methyl-1,3-thiazol-4-amine
CID 83107327
4-isoquinolin-1-yl-1,3-thiazol-2-amine
CID 23595900

Frequently Asked Questions

What is the IUPAC name of bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)?
The IUPAC name of bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+) (CID 58788804) is bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+).
What is the SMILES notation for bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)?
The canonical SMILES for bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+) is Cc1cc(-c2nccc3ccccc23)[n-]n1.Cc1cc(-c2nccc3ccccc23)[n-]n1.[CH2-]/C=C\P.[Ru+3].
What is the InChIKey of bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)?
The InChIKey is VTASHJJHINUTEJ-GDNVVUIBSA-N. The full InChI is InChI=1S/2C13H10N3.C3H6P.Ru/c2*1-9-8-12(16-15-9)13-11-5-3-2-4-10(11)6-7-14-13;1-2-3-4;/h2*2-8H,1H3;2-3H,1,4H2;/q3*-1;+3/b;;3-2-;.
What are the key properties of bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+)?
bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+) has a molecular weight of 590.61 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(5-methylpyrazol-2-id-3-yl)isoquinoline);[(Z)-prop-1-enyl]phosphane;ruthenium(3+) is sourced from PubChem (CID 58788804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).