CID 134983380

C28H34Fe2O4-2 — CID 134983380

IUPAC—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[H]/[C-]=C\C=[C-]/[H]
InChIInChI=1S/2C10H15.C4H4.4CO.2Fe/c2*1-6-7(2)9(4)10(5)8(6)3;1-3-4-2;4*1-2;;/h2*1-5H3;1-4H;;;;;;/q;;-2;;;;;;
InChIKeyBOMJJIRERVALEP-UHFFFAOYSA-N
MW546.27 g/mol
LogP6.75
Rot. Bonds1

About CID 134983380

CID 134983380 (PubChem CID 134983380) has the molecular formula C28H34Fe2O4-2 and a molecular weight of 546.27 g/mol.

Molecular Properties

Compound NameCID 134983380
PubChem CID134983380
Molecular FormulaC28H34Fe2O4-2
Molecular Weight546.27 g/mol
Exact Mass546.12
IUPAC Name—
SMILESC[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[H]/[C-]=C\C=[C-]/[H]
InChIInChI=1S/2C10H15.C4H4.4CO.2Fe/c2*1-6-7(2)9(4)10(5)8(6)3;1-3-4-2;4*1-2;;/h2*1-5H3;1-4H;;;;;;/q;;-2;;;;;;
InChIKeyBOMJJIRERVALEP-UHFFFAOYSA-N
XLogP6.75
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.27
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 134983380 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134983380?
The IUPAC name of CID 134983380 (CID 134983380) is not available.
What is the SMILES notation for CID 134983380?
The canonical SMILES for CID 134983380 is C[C]1[C](C)[C](C)[C](C)[C]1C.C[C]1[C](C)[C](C)[C](C)[C]1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].[H]/[C-]=C\C=[C-]/[H].
What is the InChIKey of CID 134983380?
The InChIKey is BOMJJIRERVALEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.C4H4.4CO.2Fe/c2*1-6-7(2)9(4)10(5)8(6)3;1-3-4-2;4*1-2;;/h2*1-5H3;1-4H;;;;;;/q;;-2;;;;;;.
What are the key properties of CID 134983380?
CID 134983380 has a molecular weight of 546.27 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134983380 is sourced from PubChem (CID 134983380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).