CID 134888701

C12H9FeLi — CID 134888701

IUPAC—
SMILES[C-]#CC1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].[Li+]
InChIInChI=1S/C7H4.C5H5.Fe.Li/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;;/h3-6H;1-5H;;/q-1;;;+1
InChIKeyBYIUJCMGRFSQCF-UHFFFAOYSA-N
MW215.99 g/mol
LogP-0.41
Rot. Bonds

About CID 134888701

CID 134888701 (PubChem CID 134888701) has the molecular formula C12H9FeLi and a molecular weight of 215.99 g/mol.

Molecular Properties

Compound NameCID 134888701
PubChem CID134888701
Molecular FormulaC12H9FeLi
Molecular Weight215.99 g/mol
Exact Mass216.02
IUPAC Name—
SMILES[C-]#CC1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].[Li+]
InChIInChI=1S/C7H4.C5H5.Fe.Li/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;;/h3-6H;1-5H;;/q-1;;;+1
InChIKeyBYIUJCMGRFSQCF-UHFFFAOYSA-N
XLogP-0.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.99
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134888701?
The IUPAC name of CID 134888701 (CID 134888701) is not available.
What is the SMILES notation for CID 134888701?
The canonical SMILES for CID 134888701 is [C-]#CC1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].[Li+].
What is the InChIKey of CID 134888701?
The InChIKey is BYIUJCMGRFSQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4.C5H5.Fe.Li/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;;/h3-6H;1-5H;;/q-1;;;+1.
What are the key properties of CID 134888701?
CID 134888701 has a molecular weight of 215.99 g/mol, XLogP of -0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134888701 is sourced from PubChem (CID 134888701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).