CID 134928009

C40H53O2PRuS2 — CID 134928009

IUPAC—
SMILESCCCCCCCCCCCCCCCCS(=O)[S-].[C-]#[O+].[CH]1C=CC=C1.[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C16H34OS2.C5H5.CO.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18;1-2-4-5-3-1;1-2;/h1-15H;2-16H2,1H3,(H,17,18);1-5H;;/q;;;;+1/p-1
InChIKeyGXOKXCRBFNLEEX-UHFFFAOYSA-M
MW762.04 g/mol
LogP10.40
Rot. Bonds18

About CID 134928009

CID 134928009 (PubChem CID 134928009) has the molecular formula C40H53O2PRuS2 and a molecular weight of 762.04 g/mol.

Molecular Properties

Compound NameCID 134928009
PubChem CID134928009
Molecular FormulaC40H53O2PRuS2
Molecular Weight762.04 g/mol
Exact Mass762.23
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCS(=O)[S-].[C-]#[O+].[CH]1C=CC=C1.[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C16H34OS2.C5H5.CO.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18;1-2-4-5-3-1;1-2;/h1-15H;2-16H2,1H3,(H,17,18);1-5H;;/q;;;;+1/p-1
InChIKeyGXOKXCRBFNLEEX-UHFFFAOYSA-M
XLogP10.40
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.04
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134928009?
The IUPAC name of CID 134928009 (CID 134928009) is not available.
What is the SMILES notation for CID 134928009?
The canonical SMILES for CID 134928009 is CCCCCCCCCCCCCCCCS(=O)[S-].[C-]#[O+].[CH]1C=CC=C1.[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 134928009?
The InChIKey is GXOKXCRBFNLEEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15P.C16H34OS2.C5H5.CO.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17)18;1-2-4-5-3-1;1-2;/h1-15H;2-16H2,1H3,(H,17,18);1-5H;;/q;;;;+1/p-1.
What are the key properties of CID 134928009?
CID 134928009 has a molecular weight of 762.04 g/mol, XLogP of 10.40, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134928009 is sourced from PubChem (CID 134928009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).