3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium

C22H25OTi- — CID 174410274

IUPAC3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1cc(O)cc(-c2ccccc2)c1.[Ti]
InChIInChI=1S/C13H12O.C9H13.Ti/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-6-5-7(2)9(4)8(6)3;/h2-9,14H,1H3;6H,1-4H3;/q;-1;
InChIKeySUUFZKMAVOOZNJ-UHFFFAOYSA-N
MW353.31 g/mol
LogP6.09
Rot. Bonds1

About 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium

3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium (PubChem CID 174410274) has the molecular formula C22H25OTi- and a molecular weight of 353.31 g/mol. Its IUPAC name is 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium.

Molecular Properties

Compound Name3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium
PubChem CID174410274
Molecular FormulaC22H25OTi-
Molecular Weight353.31 g/mol
Exact Mass353.14
IUPAC Name3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1cc(O)cc(-c2ccccc2)c1.[Ti]
InChIInChI=1S/C13H12O.C9H13.Ti/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-6-5-7(2)9(4)8(6)3;/h2-9,14H,1H3;6H,1-4H3;/q;-1;
InChIKeySUUFZKMAVOOZNJ-UHFFFAOYSA-N
XLogP6.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.31
LogP ≤ 56.09
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

CID 173068076
CID 173068076
benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene
CID 87867864
CID 173212519
CID 173212519
3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium;dihydrochloride
CID 87487640
benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 21465836
2-tert-butylcyclopenta-1,3-diene;3-methyl-5-phenylphenol;titanium;dichloride
CID 18450441
CID 173226866
CID 173226866
CID 173269012
CID 173269012
bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);zirconium(2+)
CID 18431322
1-(3,5-diphenylphenyl)-3-methyl-5-phenylbenzene
CID 123422549
neodymium(3+);tris(1,2,3,5-tetramethylcyclopenta-1,3-diene)
CID 74765419
dimethylsilylidenezirconium(2+);3-phenyl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 90238526

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium?
The IUPAC name of 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium (CID 174410274) is 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium.
What is the SMILES notation for 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium?
The canonical SMILES for 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium is CC1=[C-]C(C)C(C)=C1C.Cc1cc(O)cc(-c2ccccc2)c1.[Ti].
What is the InChIKey of 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium?
The InChIKey is SUUFZKMAVOOZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.C9H13.Ti/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-6-5-7(2)9(4)8(6)3;/h2-9,14H,1H3;6H,1-4H3;/q;-1;.
What are the key properties of 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium?
3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium has a molecular weight of 353.31 g/mol, XLogP of 6.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium is sourced from PubChem (CID 174410274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).