1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene

C30H50Fe — CID 158424496

IUPAC1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene
SMILESCCCCc1cc[c-](CCCC)c1CCCC.CCCCc1cc[cH-]c1CCCC.[Fe+2]
InChIInChI=1S/C17H29.C13H21.Fe/c1-4-7-10-15-13-14-16(11-8-5-2)17(15)12-9-6-3;1-3-5-8-12-10-7-11-13(12)9-6-4-2;/h13-14H,4-12H2,1-3H3;7,10-11H,3-6,8-9H2,1-2H3;/q2*-1;+2
InChIKeyHAWQYZWOMKUHJF-UHFFFAOYSA-N
MW466.58 g/mol
LogP9.52
Rot. Bonds15

About 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene

1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene (PubChem CID 158424496) has the molecular formula C30H50Fe and a molecular weight of 466.58 g/mol. Its IUPAC name is 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene
PubChem CID158424496
Molecular FormulaC30H50Fe
Molecular Weight466.58 g/mol
Exact Mass466.33
IUPAC Name1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene
SMILESCCCCc1cc[c-](CCCC)c1CCCC.CCCCc1cc[cH-]c1CCCC.[Fe+2]
InChIInChI=1S/C17H29.C13H21.Fe/c1-4-7-10-15-13-14-16(11-8-5-2)17(15)12-9-6-3;1-3-5-8-12-10-7-11-13(12)9-6-4-2;/h13-14H,4-12H2,1-3H3;7,10-11H,3-6,8-9H2,1-2H3;/q2*-1;+2
InChIKeyHAWQYZWOMKUHJF-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 59.52
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

iron(2+);1,2,3,5-tetrapentylcyclopenta-1,3-diene;1,2,5-tripentylcyclopenta-1,3-diene
CID 158859711
dichlorotitanium;bis(1,2,3,5-tetrabutylcyclopenta-1,3-diene)
CID 142725525
cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron
CID 173322079
cyclopenta-1,3-diene;iron(2+);1,2,5-triethylcyclopenta-1,3-diene
CID 162248529
1,2,3,4-tetrabutylbenzene
CID 11220391
CID 159940559
CID 159940559
magnesium bis(2,5-dibutylcyclopenta-1,3-diene)
CID 169222882
bis(2,5-dibutylcyclopenta-1,3-diene);zirconium(2+)
CID 154068385
1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703
5-butylcyclopenta-1,3-diene;hafnium;1H-inden-1-ide
CID 154419995
bis(1-butylcyclopenta-1,3-diene);titanium(2+)
CID 159034563
azane;1-butyl-2-chlorobenzene
CID 19011342

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene?
The IUPAC name of 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene (CID 158424496) is 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene.
What is the SMILES notation for 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene?
The canonical SMILES for 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene is CCCCc1cc[c-](CCCC)c1CCCC.CCCCc1cc[cH-]c1CCCC.[Fe+2].
What is the InChIKey of 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene?
The InChIKey is HAWQYZWOMKUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29.C13H21.Fe/c1-4-7-10-15-13-14-16(11-8-5-2)17(15)12-9-6-3;1-3-5-8-12-10-7-11-13(12)9-6-4-2;/h13-14H,4-12H2,1-3H3;7,10-11H,3-6,8-9H2,1-2H3;/q2*-1;+2.
What are the key properties of 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene?
1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene has a molecular weight of 466.58 g/mol, XLogP of 9.52, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutylcyclopenta-1,3-diene;iron(2+);1,2,5-tributylcyclopenta-1,3-diene is sourced from PubChem (CID 158424496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).