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

C19H26Cl3OTi-2 — CID 22221825

IUPAC3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].CC1=[C-]CC=C1.[Cl-].[Cl-]
InChIInChI=1S/C10H13ClO.C6H7.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-4-2-3-5-6;1-3-2;;;/h4-6,12H,1-3H3;2,4H,3H2,1H3;1-2H3;2*1H;/q;-1;;;;+1/p-2
InChIKeyAECTVIPTJHOVGJ-UHFFFAOYSA-L
MW424.64 g/mol
LogP-0.21
Rot. Bonds

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

3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride (PubChem CID 22221825) has the molecular formula C19H26Cl3OTi-2 and a molecular weight of 424.64 g/mol. Its IUPAC name is 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride.

Molecular Properties

Compound Name3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
PubChem CID22221825
Molecular FormulaC19H26Cl3OTi-2
Molecular Weight424.64 g/mol
Exact Mass423.05
IUPAC Name3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
SMILESCC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].CC1=[C-]CC=C1.[Cl-].[Cl-]
InChIInChI=1S/C10H13ClO.C6H7.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-4-2-3-5-6;1-3-2;;;/h4-6,12H,1-3H3;2,4H,3H2,1H3;1-2H3;2*1H;/q;-1;;;;+1/p-2
InChIKeyAECTVIPTJHOVGJ-UHFFFAOYSA-L
XLogP-0.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride?
The IUPAC name of 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride (CID 22221825) is 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride.
What is the SMILES notation for 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride?
The canonical SMILES for 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride is CC(C)(C)c1cc(O)cc(Cl)c1.CC(C)=[Ti+].CC1=[C-]CC=C1.[Cl-].[Cl-].
What is the InChIKey of 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride?
The InChIKey is AECTVIPTJHOVGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H13ClO.C6H7.C3H6.2ClH.Ti/c1-10(2,3)7-4-8(11)6-9(12)5-7;1-6-4-2-3-5-6;1-3-2;;;/h4-6,12H,1-3H3;2,4H,3H2,1H3;1-2H3;2*1H;/q;-1;;;;+1/p-2.
What are the key properties of 3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride?
3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride has a molecular weight of 424.64 g/mol, XLogP of -0.21, 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-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride is sourced from PubChem (CID 22221825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).