bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron

C29H25Fe- — CID 173207547

IUPACbis(1,1'-biphenyl);cyclopenta-1,3-diene;iron
SMILES[C-]1=CC=CC1.[Fe].c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.C5H5.Fe/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-5-3-1;/h2*1-10H;1-3H,4H2;/q;;-1;
InChIKeyNCZBFXQWYAESID-UHFFFAOYSA-N
MW429.36 g/mol
LogP8.01
Rot. Bonds2

About bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron

bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron (PubChem CID 173207547) has the molecular formula C29H25Fe- and a molecular weight of 429.36 g/mol. Its IUPAC name is bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron.

Molecular Properties

Compound Namebis(1,1'-biphenyl);cyclopenta-1,3-diene;iron
PubChem CID173207547
Molecular FormulaC29H25Fe-
Molecular Weight429.36 g/mol
Exact Mass429.13
IUPAC Namebis(1,1'-biphenyl);cyclopenta-1,3-diene;iron
SMILES[C-]1=CC=CC1.[Fe].c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.C5H5.Fe/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-5-3-1;/h2*1-10H;1-3H,4H2;/q;;-1;
InChIKeyNCZBFXQWYAESID-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 58.01
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron?
The IUPAC name of bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron (CID 173207547) is bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron.
What is the SMILES notation for bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron?
The canonical SMILES for bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron is [C-]1=CC=CC1.[Fe].c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron?
The InChIKey is NCZBFXQWYAESID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10.C5H5.Fe/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-5-3-1;/h2*1-10H;1-3H,4H2;/q;;-1;.
What are the key properties of bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron?
bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron has a molecular weight of 429.36 g/mol, XLogP of 8.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron is sourced from PubChem (CID 173207547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).