tris(1-butylcyclopenta-1,3-diene);erbium(3+)

C27H39Er — CID 71310207

IUPACtris(1-butylcyclopenta-1,3-diene);erbium(3+)
SMILESCCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Er+3]
InChIInChI=1S/3C9H13.Er/c3*1-2-3-6-9-7-4-5-8-9;/h3*4-5,7-8H,2-3,6H2,1H3;/q3*-1;+3
InChIKeyXGKDHKBXKYVMJT-UHFFFAOYSA-N
MW530.87 g/mol
LogP8.24
Rot. Bonds9

About tris(1-butylcyclopenta-1,3-diene);erbium(3+)

tris(1-butylcyclopenta-1,3-diene);erbium(3+) (PubChem CID 71310207) has the molecular formula C27H39Er and a molecular weight of 530.87 g/mol. Its IUPAC name is tris(1-butylcyclopenta-1,3-diene);erbium(3+).

Molecular Properties

Compound Nametris(1-butylcyclopenta-1,3-diene);erbium(3+)
PubChem CID71310207
Molecular FormulaC27H39Er
Molecular Weight530.87 g/mol
Exact Mass529.24
IUPAC Nametris(1-butylcyclopenta-1,3-diene);erbium(3+)
SMILESCCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Er+3]
InChIInChI=1S/3C9H13.Er/c3*1-2-3-6-9-7-4-5-8-9;/h3*4-5,7-8H,2-3,6H2,1H3;/q3*-1;+3
InChIKeyXGKDHKBXKYVMJT-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.87
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Tris(isopropylcyclopentadienyl)
CID 137797400
Ferrocene, ethyl-
CID 92882
Tris(tetramethylcyclopentadienyl)terbium(III)
CID 16213821
Hafnium methanide 1-methylcyclopenta-2,4-dien-1-ide (1/2/2)
CID 92008508
2,2-Diferrocenylpropane
CID 157970635
Benzene, [6-cyclopentyl-3-(3-cyclopentylpropyl)hexyl]-
CID 564248
Ethyl-ferrocene
CID 15266818
Cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;iron(2+)
CID 15776323
Ferrocene, pentyl-
CID 102595
Iron(2+) cyclopenta-2,4-dien-1-ide 2,2'-(propane-1,2-diyl)di(cyclopenta-2,4-dien-1-ide) (2/2/1)
CID 49822725
Tris(i-propylcyclopentadienyl)terbium
CID 16213656
1,1'-Dipropylhafnocene dichloride
CID 53384272

Frequently Asked Questions

What is the IUPAC name of tris(1-butylcyclopenta-1,3-diene);erbium(3+)?
The IUPAC name of tris(1-butylcyclopenta-1,3-diene);erbium(3+) (CID 71310207) is tris(1-butylcyclopenta-1,3-diene);erbium(3+).
What is the SMILES notation for tris(1-butylcyclopenta-1,3-diene);erbium(3+)?
The canonical SMILES for tris(1-butylcyclopenta-1,3-diene);erbium(3+) is CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.CCCCc1ccc[cH-]1.[Er+3].
What is the InChIKey of tris(1-butylcyclopenta-1,3-diene);erbium(3+)?
The InChIKey is XGKDHKBXKYVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13.Er/c3*1-2-3-6-9-7-4-5-8-9;/h3*4-5,7-8H,2-3,6H2,1H3;/q3*-1;+3.
What are the key properties of tris(1-butylcyclopenta-1,3-diene);erbium(3+)?
tris(1-butylcyclopenta-1,3-diene);erbium(3+) has a molecular weight of 530.87 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-butylcyclopenta-1,3-diene);erbium(3+) is sourced from PubChem (CID 71310207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).