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

C23H35Cl2O2Ti-2 — CID 22221819

IUPAC2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)=[Ti+].COc1cc(O)cc(C(C)(C)C)c1.[Cl-].[Cl-]
InChIInChI=1S/C11H16O2.C9H13.C3H6.2ClH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,12H,1-4H3;4,6H,5H2,1-3H3;1-2H3;2*1H;/q;-1;;;;+1/p-2
InChIKeyHVIMRBYDSVPGGI-UHFFFAOYSA-L
MW462.30 g/mol
LogP0.17
Rot. Bonds1

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

2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride (PubChem CID 22221819) has the molecular formula C23H35Cl2O2Ti-2 and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride
PubChem CID22221819
Molecular FormulaC23H35Cl2O2Ti-2
Molecular Weight462.30 g/mol
Exact Mass461.15
IUPAC Name2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)=[Ti+].COc1cc(O)cc(C(C)(C)C)c1.[Cl-].[Cl-]
InChIInChI=1S/C11H16O2.C9H13.C3H6.2ClH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,12H,1-4H3;4,6H,5H2,1-3H3;1-2H3;2*1H;/q;-1;;;;+1/p-2
InChIKeyHVIMRBYDSVPGGI-UHFFFAOYSA-L
XLogP0.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride (CID 22221819) is 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride is CC(C)(C)C1=[C-]CC=C1.CC(C)=[Ti+].COc1cc(O)cc(C(C)(C)C)c1.[Cl-].[Cl-].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride?
The InChIKey is HVIMRBYDSVPGGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H16O2.C9H13.C3H6.2ClH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,12H,1-4H3;4,6H,5H2,1-3H3;1-2H3;2*1H;/q;-1;;;;+1/p-2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride?
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride has a molecular weight of 462.30 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride is sourced from PubChem (CID 22221819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).