CID 11113916

C17H24F3N3O3RuS+ — CID 11113916

IUPAC—
SMILESCC#N.CC#N.CC#N.C[C]1[C](C)[C](C)[C](C)[C]1C.O=S(=O)([O-])C(F)(F)F.[Ru+2]
InChIInChI=1S/C10H15.3C2H3N.CHF3O3S.Ru/c1-6-7(2)9(4)10(5)8(6)3;3*1-2-3;2-1(3,4)8(5,6)7;/h1-5H3;3*1H3;(H,5,6,7);/q;;;;;+2/p-1
InChIKeyFJRSMKLGGHZSHB-UHFFFAOYSA-M
MW508.53 g/mol
LogP4.61
Rot. Bonds

About CID 11113916

CID 11113916 (PubChem CID 11113916) has the molecular formula C17H24F3N3O3RuS+ and a molecular weight of 508.53 g/mol.

Molecular Properties

Compound NameCID 11113916
PubChem CID11113916
Molecular FormulaC17H24F3N3O3RuS+
Molecular Weight508.53 g/mol
Exact Mass509.05
IUPAC Name—
SMILESCC#N.CC#N.CC#N.C[C]1[C](C)[C](C)[C](C)[C]1C.O=S(=O)([O-])C(F)(F)F.[Ru+2]
InChIInChI=1S/C10H15.3C2H3N.CHF3O3S.Ru/c1-6-7(2)9(4)10(5)8(6)3;3*1-2-3;2-1(3,4)8(5,6)7;/h1-5H3;3*1H3;(H,5,6,7);/q;;;;;+2/p-1
InChIKeyFJRSMKLGGHZSHB-UHFFFAOYSA-M
XLogP4.61
TPSA128.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11113916?
The IUPAC name of CID 11113916 (CID 11113916) is not available.
What is the SMILES notation for CID 11113916?
The canonical SMILES for CID 11113916 is CC#N.CC#N.CC#N.C[C]1[C](C)[C](C)[C](C)[C]1C.O=S(=O)([O-])C(F)(F)F.[Ru+2].
What is the InChIKey of CID 11113916?
The InChIKey is FJRSMKLGGHZSHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15.3C2H3N.CHF3O3S.Ru/c1-6-7(2)9(4)10(5)8(6)3;3*1-2-3;2-1(3,4)8(5,6)7;/h1-5H3;3*1H3;(H,5,6,7);/q;;;;;+2/p-1.
What are the key properties of CID 11113916?
CID 11113916 has a molecular weight of 508.53 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11113916 is sourced from PubChem (CID 11113916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).