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

C22H32Cl3OTi-2 — CID 22221882

IUPAC3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].[Cl-].[Cl-]
InChIInChI=1S/C10H13ClO.C9H13.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h4-6,12H,1-3H3;4,6H,5H2,1-3H3;1-2H3;2*1H;/q;-1;;;;+1/p-2
InChIKeyRRHTXXIFSHLHSJ-UHFFFAOYSA-L
MW466.72 g/mol
LogP0.82
Rot. Bonds

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

3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride (PubChem CID 22221882) has the molecular formula C22H32Cl3OTi-2 and a molecular weight of 466.72 g/mol. Its IUPAC name is 3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride.

Molecular Properties

Compound Name3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
PubChem CID22221882
Molecular FormulaC22H32Cl3OTi-2
Molecular Weight466.72 g/mol
Exact Mass465.10
IUPAC Name3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].[Cl-].[Cl-]
InChIInChI=1S/C10H13ClO.C9H13.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h4-6,12H,1-3H3;4,6H,5H2,1-3H3;1-2H3;2*1H;/q;-1;;;;+1/p-2
InChIKeyRRHTXXIFSHLHSJ-UHFFFAOYSA-L
XLogP0.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.72
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride?
The IUPAC name of 3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride (CID 22221882) is 3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride.
What is the SMILES notation for 3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride?
The canonical SMILES for 3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].[Cl-].[Cl-].
What is the InChIKey of 3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride?
The InChIKey is RRHTXXIFSHLHSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H13ClO.C9H13.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h4-6,12H,1-3H3;4,6H,5H2,1-3H3;1-2H3;2*1H;/q;-1;;;;+1/p-2.
What are the key properties of 3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride?
3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride has a molecular weight of 466.72 g/mol, XLogP of 0.82, 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;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride is sourced from PubChem (CID 22221882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).