2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium

C12H20NZr- — CID 174367992

IUPAC2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Zr]
InChIInChI=1S/C12H20N.Zr/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h7,13H,1-6H3;/q-1;
InChIKeyCVGTWLPRMJXQGQ-UHFFFAOYSA-N
MW269.52 g/mol
LogP3.41
Rot. Bonds

About 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium

2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium (PubChem CID 174367992) has the molecular formula C12H20NZr- and a molecular weight of 269.52 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium.

Molecular Properties

Compound Name2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium
PubChem CID174367992
Molecular FormulaC12H20NZr-
Molecular Weight269.52 g/mol
Exact Mass268.06
IUPAC Name2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Zr]
InChIInChI=1S/C12H20N.Zr/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h7,13H,1-6H3;/q-1;
InChIKeyCVGTWLPRMJXQGQ-UHFFFAOYSA-N
XLogP3.41
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-Tert-butyl-1,2-dihydropyrrol-2-ide;yttrium
CID 59698765
(3Z)-5-tert-butyl-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1H-pyrrole
CID 70971243
Lithium 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide
CID 87312091
Lithium 2,5-bis(2-methylbutan-2-yl)-1,3-dihydropyrrol-3-ide
CID 87312148
Barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)
CID 87383783
Strontium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)
CID 87383856
Calcium bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)
CID 87609760
Cyclopenta-1,3-diene;2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium(2+)
CID 88303484
Cyclopenta-1,3-diene;2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium(4+);dichloride
CID 88303994
2,5-Ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium(3+);dichloride
CID 88304458
Bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide);zirconium(4+);dichloride
CID 88319060
(Z)-4,4-dimethyl-N-prop-1-en-2-ylpent-2-en-3-amine
CID 126513976

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium?
The IUPAC name of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium (CID 174367992) is 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium.
What is the SMILES notation for 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium?
The canonical SMILES for 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium is CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Zr].
What is the InChIKey of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium?
The InChIKey is CVGTWLPRMJXQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.Zr/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h7,13H,1-6H3;/q-1;.
What are the key properties of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium?
2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium has a molecular weight of 269.52 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;zirconium is sourced from PubChem (CID 174367992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).