2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride

C22H25Cl2OTi-3 — CID 18450441

IUPAC2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.Cc1cc(O)cc(-c2ccccc2)c1.[Cl-].[Cl-].[Ti]
InChIInChI=1S/C13H12O.C9H13.2ClH.Ti/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-9(2,3)8-6-4-5-7-8;;;/h2-9,14H,1H3;4,6H,5H2,1-3H3;2*1H;/q;-1;;;/p-2
InChIKeyZHZSBICGJDYLLM-UHFFFAOYSA-L
MW424.21 g/mol
LogP0.10
Rot. Bonds1

About 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride

2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride (PubChem CID 18450441) has the molecular formula C22H25Cl2OTi-3 and a molecular weight of 424.21 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride
PubChem CID18450441
Molecular FormulaC22H25Cl2OTi-3
Molecular Weight424.21 g/mol
Exact Mass423.08
IUPAC Name2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.Cc1cc(O)cc(-c2ccccc2)c1.[Cl-].[Cl-].[Ti]
InChIInChI=1S/C13H12O.C9H13.2ClH.Ti/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-9(2,3)8-6-4-5-7-8;;;/h2-9,14H,1H3;4,6H,5H2,1-3H3;2*1H;/q;-1;;;/p-2
InChIKeyZHZSBICGJDYLLM-UHFFFAOYSA-L
XLogP0.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.21
LogP ≤ 50.10
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

benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
CID 87146046
CID 173210739
CID 173210739
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
CID 87557048
2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)
CID 87777313
bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 23212513
bis(2-tert-butylcyclopenta-1,3-diene);bis(2-fluorophenol);zirconium(2+)
CID 22676064
3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium
CID 174410274
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
CID 175020191
bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
CID 173149571
3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221882
benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride
CID 174408670
bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
CID 22676119

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride (CID 18450441) is 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride is CC(C)(C)C1=[C-]CC=C1.Cc1cc(O)cc(-c2ccccc2)c1.[Cl-].[Cl-].[Ti].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride?
The InChIKey is ZHZSBICGJDYLLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12O.C9H13.2ClH.Ti/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-9(2,3)8-6-4-5-7-8;;;/h2-9,14H,1H3;4,6H,5H2,1-3H3;2*1H;/q;-1;;;/p-2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride?
2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride has a molecular weight of 424.21 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride is sourced from PubChem (CID 18450441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).