2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride

C25H41Cl2OTi — CID 87557048

IUPAC2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
SMILESCC(C)(C)C1=[C-]CC=C1.CCC(=[Ti+])CC.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C11H16O.C9H13.C5H10.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-9(2,3)8-6-4-5-7-8;1-3-5-4-2;;;/h5-7,12H,1-4H3;4,6H,5H2,1-3H3;3-4H2,1-2H3;2*1H;/q;-1;;;;+1
InChIKeyXIHMSXVYNRQLCD-UHFFFAOYSA-N
MW476.38 g/mol
LogP8.09
Rot. Bonds2

About 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride

2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride (PubChem CID 87557048) has the molecular formula C25H41Cl2OTi and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
PubChem CID87557048
Molecular FormulaC25H41Cl2OTi
Molecular Weight476.38 g/mol
Exact Mass475.20
IUPAC Name2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
SMILESCC(C)(C)C1=[C-]CC=C1.CCC(=[Ti+])CC.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C11H16O.C9H13.C5H10.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-9(2,3)8-6-4-5-7-8;1-3-5-4-2;;;/h5-7,12H,1-4H3;4,6H,5H2,1-3H3;3-4H2,1-2H3;2*1H;/q;-1;;;;+1
InChIKeyXIHMSXVYNRQLCD-UHFFFAOYSA-N
XLogP8.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride
CID 87556509
benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
CID 87146046
3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221882
2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)
CID 87777313
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methoxyphenol;propan-2-ylidenetitanium(1+);dichloride
CID 22221819
CID 173210739
CID 173210739
2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride
CID 18450441
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
CID 175020191
bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
CID 22676119
bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 23212513
bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
CID 173149571
3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221825

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride (CID 87557048) is 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride is CC(C)(C)C1=[C-]CC=C1.CCC(=[Ti+])CC.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride?
The InChIKey is XIHMSXVYNRQLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C9H13.C5H10.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-9(2,3)8-6-4-5-7-8;1-3-5-4-2;;;/h5-7,12H,1-4H3;4,6H,5H2,1-3H3;3-4H2,1-2H3;2*1H;/q;-1;;;;+1.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride?
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride has a molecular weight of 476.38 g/mol, XLogP of 8.09, 2 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-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride is sourced from PubChem (CID 87557048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).