3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

C22H34Cl3OTi — CID 87146360

IUPAC3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].CC1=[C-]C(C)C(C)=C1C.Cl.Cl
InChIInChI=1S/C10H13ClO.C9H13.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-6,12H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q;-1;;;;+1
InChIKeyGLSQFDJJJQQGJE-UHFFFAOYSA-N
MW468.74 g/mol
LogP7.65
Rot. Bonds

About 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 87146360) has the molecular formula C22H34Cl3OTi and a molecular weight of 468.74 g/mol. Its IUPAC name is 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
PubChem CID87146360
Molecular FormulaC22H34Cl3OTi
Molecular Weight468.74 g/mol
Exact Mass467.12
IUPAC Name3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].CC1=[C-]C(C)C(C)=C1C.Cl.Cl
InChIInChI=1S/C10H13ClO.C9H13.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-6,12H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q;-1;;;;+1
InChIKeyGLSQFDJJJQQGJE-UHFFFAOYSA-N
XLogP7.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 173068449
CID 173068449
3-tert-butyl-5-(dimethylamino)phenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
CID 87489970
CID 173212519
CID 173212519
3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221825
CID 173208649
CID 173208649
CID 173167641
CID 173167641
3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221882
3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
CID 87487640
bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);zirconium(2+)
CID 18431322
neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
CID 74765419
1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87514830
CID 173474883
CID 173474883

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (CID 87146360) is 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is CC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].CC1=[C-]C(C)C(C)=C1C.Cl.Cl.
What is the InChIKey of 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is GLSQFDJJJQQGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO.C9H13.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h4-6,12H,1-3H3;6H,1-4H3;1-2H3;2*1H;/q;-1;;;;+1.
What are the key properties of 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 468.74 g/mol, XLogP of 7.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chlorophenol;propan-2-ylidenetitanium(1+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is sourced from PubChem (CID 87146360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).