2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron

C21H20Fe-6 — CID 173282215

IUPAC2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron
SMILESC=CC=C(Cc1ccccc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C16H15.C5H5.Fe/c1-2-8-16(15-11-6-7-12-15)13-14-9-4-3-5-10-14;1-2-4-5-3-1;/h2-12H,1,13H2;1-5H;/q-1;-5;
InChIKeyJGBUDEMONUQIHO-UHFFFAOYSA-N
MW328.24 g/mol
LogP5.62
Rot. Bonds4

About 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron

2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron (PubChem CID 173282215) has the molecular formula C21H20Fe-6 and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron.

Molecular Properties

Compound Name2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron
PubChem CID173282215
Molecular FormulaC21H20Fe-6
Molecular Weight328.24 g/mol
Exact Mass328.09
IUPAC Name2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron
SMILESC=CC=C(Cc1ccccc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C16H15.C5H5.Fe/c1-2-8-16(15-11-6-7-12-15)13-14-9-4-3-5-10-14;1-2-4-5-3-1;/h2-12H,1,13H2;1-5H;/q-1;-5;
InChIKeyJGBUDEMONUQIHO-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.24
LogP ≤ 55.62
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cyclopentane;iron;5-penta-2,4-dien-2-ylcyclopenta-1,3-diene
CID 173282363
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene
CID 142233164
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene;(2Z,4Z)-hexa-2,4-diene
CID 145283971
2,3-bis(ethenyl)penta-2,4-dienylbenzene
CID 142535288
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene;propane
CID 143940150
[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
(C-benzyl-N-cyclopenta-2,4-dien-1-ylcarbonimidoyl)phosphonic acid;cyclopentane;iron
CID 87784388
(E)-1-phenylbut-2-en-2-ol
CID 170790149
[(Z)-2-ethenylsulfanylbut-2-enyl]benzene
CID 144877923
[(E)-1-phenylbut-2-en-2-yl]benzene
CID 6152777
1-phenylbut-2-en-2-amine
CID 68995045
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058

Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron?
The IUPAC name of 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron (CID 173282215) is 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron is C=CC=C(Cc1ccccc1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron?
The InChIKey is JGBUDEMONUQIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15.C5H5.Fe/c1-2-8-16(15-11-6-7-12-15)13-14-9-4-3-5-10-14;1-2-4-5-3-1;/h2-12H,1,13H2;1-5H;/q-1;-5;.
What are the key properties of 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron?
2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron has a molecular weight of 328.24 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-ylpenta-2,4-dienylbenzene;cyclopentane;iron is sourced from PubChem (CID 173282215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).