CID 135081925

C30H26AuFeOP — CID 135081925

IUPAC—
SMILES[Au+].[CH2-]C(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H6O.C5H5.Au.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;;/h1-15H;2-5H,1H2;1-5H;;/q;-1;;+1;
InChIKeyGNVWRQHKVHXXDM-UHFFFAOYSA-N
MW686.32 g/mol
LogP5.26
Rot. Bonds4

About CID 135081925

CID 135081925 (PubChem CID 135081925) has the molecular formula C30H26AuFeOP and a molecular weight of 686.32 g/mol.

Molecular Properties

Compound NameCID 135081925
PubChem CID135081925
Molecular FormulaC30H26AuFeOP
Molecular Weight686.32 g/mol
Exact Mass686.07
IUPAC Name—
SMILES[Au+].[CH2-]C(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H6O.C5H5.Au.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;;/h1-15H;2-5H,1H2;1-5H;;/q;-1;;+1;
InChIKeyGNVWRQHKVHXXDM-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.32
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135081925?
The IUPAC name of CID 135081925 (CID 135081925) is not available.
What is the SMILES notation for CID 135081925?
The canonical SMILES for CID 135081925 is [Au+].[CH2-]C(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 135081925?
The InChIKey is GNVWRQHKVHXXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C7H6O.C5H5.Au.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;;/h1-15H;2-5H,1H2;1-5H;;/q;-1;;+1;.
What are the key properties of CID 135081925?
CID 135081925 has a molecular weight of 686.32 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081925 is sourced from PubChem (CID 135081925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).