barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)

C24H40BaN2 — CID 87383783

IUPACbarium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Ba+2]
InChIInChI=1S/2C12H20N.Ba/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h2*7,13H,1-6H3;/q2*-1;+2
InChIKeyCWVIPXUXQNBSFQ-UHFFFAOYSA-N
MW493.93 g/mol
LogP6.44
Rot. Bonds

About barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)

barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) (PubChem CID 87383783) has the molecular formula C24H40BaN2 and a molecular weight of 493.93 g/mol. Its IUPAC name is barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide).

Molecular Properties

Compound Namebarium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)
PubChem CID87383783
Molecular FormulaC24H40BaN2
Molecular Weight493.93 g/mol
Exact Mass494.22
IUPAC Namebarium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Ba+2]
InChIInChI=1S/2C12H20N.Ba/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h2*7,13H,1-6H3;/q2*-1;+2
InChIKeyCWVIPXUXQNBSFQ-UHFFFAOYSA-N
XLogP6.44
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.93
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)?
The IUPAC name of barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) (CID 87383783) is barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide).
What is the SMILES notation for barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)?
The canonical SMILES for barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) is CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.[Ba+2].
What is the InChIKey of barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)?
The InChIKey is CWVIPXUXQNBSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20N.Ba/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h2*7,13H,1-6H3;/q2*-1;+2.
What are the key properties of barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide)?
barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) has a molecular weight of 493.93 g/mol, XLogP of 6.44, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2,5-ditert-butyl-1,3-dihydropyrrol-3-ide) is sourced from PubChem (CID 87383783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).