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

C22H35Cl2OTi — CID 87556509

IUPAC3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride
SMILESCC1=[C-]CC=C1.CCC(=[Ti+])CC.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C11H16O.C6H7.C5H10.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-6-4-2-3-5-6;1-3-5-4-2;;;/h5-7,12H,1-4H3;2,4H,3H2,1H3;3-4H2,1-2H3;2*1H;/q;-1;;;;+1
InChIKeyOHUUPKHVXNUBMN-UHFFFAOYSA-N
MW434.29 g/mol
LogP7.06
Rot. Bonds2

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

3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride (PubChem CID 87556509) has the molecular formula C22H35Cl2OTi and a molecular weight of 434.29 g/mol. Its IUPAC name is 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride
PubChem CID87556509
Molecular FormulaC22H35Cl2OTi
Molecular Weight434.29 g/mol
Exact Mass433.15
IUPAC Name3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride
SMILESCC1=[C-]CC=C1.CCC(=[Ti+])CC.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C11H16O.C6H7.C5H10.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-6-4-2-3-5-6;1-3-5-4-2;;;/h5-7,12H,1-4H3;2,4H,3H2,1H3;3-4H2,1-2H3;2*1H;/q;-1;;;;+1
InChIKeyOHUUPKHVXNUBMN-UHFFFAOYSA-N
XLogP7.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 57.06
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-methylphenol;2-methylcyclopenta-1,3-diene;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

2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-5-methylphenol;pentan-3-ylidenetitanium(1+);dihydrochloride
CID 87557048
CID 173208778
CID 173208778
3-tert-butyl-5-chlorophenol;2-methylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221825
3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium
CID 18458100
benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
CID 87146046
2-tert-butylcyclopenta-1,3-diene;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+)
CID 87777313
3-tert-butyl-5-chlorophenol;2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenetitanium(1+);dichloride
CID 22221882
bis(2-methylcyclopenta-1,3-diene);zirconium;trihydrobromide;trihydrochloride
CID 175124905
CID 173068187
CID 173068187
chromium;2-methylcyclopenta-1,3-diene
CID 173304853
manganese;2-methylcyclopenta-1,3-diene
CID 67103355
2-methylcyclopenta-1,3-diene;scandium
CID 174626316

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride?
The IUPAC name of 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride (CID 87556509) is 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride.
What is the SMILES notation for 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride?
The canonical SMILES for 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride is CC1=[C-]CC=C1.CCC(=[Ti+])CC.Cc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.
What is the InChIKey of 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride?
The InChIKey is OHUUPKHVXNUBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C6H7.C5H10.2ClH.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-6-4-2-3-5-6;1-3-5-4-2;;;/h5-7,12H,1-4H3;2,4H,3H2,1H3;3-4H2,1-2H3;2*1H;/q;-1;;;;+1.
What are the key properties of 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride?
3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride has a molecular weight of 434.29 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methylphenol;2-methylcyclopenta-1,3-diene;pentan-3-ylidenetitanium(1+);dihydrochloride is sourced from PubChem (CID 87556509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).