5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron

C21H31BrFe-6 — CID 87674044

IUPAC5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron
SMILESBrCCCCCCCCCCC[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C16H26Br.C5H5.Fe/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16;1-2-4-5-3-1;/h9-10,13-14H,1-8,11-12,15H2;1-5H;/q-1;-5;
InChIKeyDQKDYESFBQXLRN-UHFFFAOYSA-N
MW419.23 g/mol
LogP7.26
Rot. Bonds11

About 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron

5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron (PubChem CID 87674044) has the molecular formula C21H31BrFe-6 and a molecular weight of 419.23 g/mol. Its IUPAC name is 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron.

Molecular Properties

Compound Name5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron
PubChem CID87674044
Molecular FormulaC21H31BrFe-6
Molecular Weight419.23 g/mol
Exact Mass418.10
IUPAC Name5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron
SMILESBrCCCCCCCCCCC[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C16H26Br.C5H5.Fe/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16;1-2-4-5-3-1;/h9-10,13-14H,1-8,11-12,15H2;1-5H;/q-1;-5;
InChIKeyDQKDYESFBQXLRN-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.23
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron?
The IUPAC name of 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron (CID 87674044) is 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron.
What is the SMILES notation for 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron?
The canonical SMILES for 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron is BrCCCCCCCCCCC[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron?
The InChIKey is DQKDYESFBQXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Br.C5H5.Fe/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16;1-2-4-5-3-1;/h9-10,13-14H,1-8,11-12,15H2;1-5H;/q-1;-5;.
What are the key properties of 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron?
5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron has a molecular weight of 419.23 g/mol, XLogP of 7.26, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-bromoundecyl)cyclopenta-1,3-diene;cyclopentane;iron is sourced from PubChem (CID 87674044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).