2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)

C22H40N4Ti — CID 89396281

IUPAC2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.Cc1[c-]cc(C)[nH]1.[Ti+4]
InChIInChI=1S/C12H20N.C6H8N.2C2H6N.Ti/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-5-3-4-6(2)7-5;2*1-3-2;/h7,13H,1-6H3;3,7H,1-2H3;2*1-2H3;/q4*-1;+4
InChIKeyDXSMQLAOOVZBJT-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.08
Rot. Bonds

About 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)

2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+) (PubChem CID 89396281) has the molecular formula C22H40N4Ti and a molecular weight of 408.46 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+).

Molecular Properties

Compound Name2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)
PubChem CID89396281
Molecular FormulaC22H40N4Ti
Molecular Weight408.46 g/mol
Exact Mass408.27
IUPAC Name2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)
SMILESCC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.Cc1[c-]cc(C)[nH]1.[Ti+4]
InChIInChI=1S/C12H20N.C6H8N.2C2H6N.Ti/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-5-3-4-6(2)7-5;2*1-3-2;/h7,13H,1-6H3;3,7H,1-2H3;2*1-2H3;/q4*-1;+4
InChIKeyDXSMQLAOOVZBJT-UHFFFAOYSA-N
XLogP6.08
TPSA59.78 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.08
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 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)?
The IUPAC name of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+) (CID 89396281) is 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+).
What is the SMILES notation for 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)?
The canonical SMILES for 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+) is CC(C)(C)c1[c-]cc(C(C)(C)C)[nH]1.C[N-]C.C[N-]C.Cc1[c-]cc(C)[nH]1.[Ti+4].
What is the InChIKey of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)?
The InChIKey is DXSMQLAOOVZBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.C6H8N.2C2H6N.Ti/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-5-3-4-6(2)7-5;2*1-3-2;/h7,13H,1-6H3;3,7H,1-2H3;2*1-2H3;/q4*-1;+4.
What are the key properties of 2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+)?
2,5-ditert-butyl-1,3-dihydropyrrol-3-ide;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+) has a molecular weight of 408.46 g/mol, XLogP of 6.08, 0 rotatable bonds, 2 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;bis(dimethylazanide);2,5-dimethyl-1,3-dihydropyrrol-3-ide;titanium(4+) is sourced from PubChem (CID 89396281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).