dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene

C22H24Cl2FOTi- — CID 86612917

IUPACdichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl[Ti]Cl.Oc1ccc(F)cc1-c1ccccc1
InChIInChI=1S/C12H9FO.C10H15.2ClH.Ti/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9;1-7-6-10(4,5)9(3)8(7)2;;;/h1-8,14H;1-5H3;2*1H;/q;-1;;;+2/p-2
InChIKeyMPGUCRKQYFMWKV-UHFFFAOYSA-L
MW442.20 g/mol
LogP7.69
Rot. Bonds1

About dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene

dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene (PubChem CID 86612917) has the molecular formula C22H24Cl2FOTi- and a molecular weight of 442.20 g/mol. Its IUPAC name is dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene.

Molecular Properties

Compound Namedichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene
PubChem CID86612917
Molecular FormulaC22H24Cl2FOTi-
Molecular Weight442.20 g/mol
Exact Mass441.07
IUPAC Namedichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl[Ti]Cl.Oc1ccc(F)cc1-c1ccccc1
InChIInChI=1S/C12H9FO.C10H15.2ClH.Ti/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9;1-7-6-10(4,5)9(3)8(7)2;;;/h1-8,14H;1-5H3;2*1H;/q;-1;;;+2/p-2
InChIKeyMPGUCRKQYFMWKV-UHFFFAOYSA-L
XLogP7.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.20
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene?
The IUPAC name of dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene (CID 86612917) is dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene.
What is the SMILES notation for dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene?
The canonical SMILES for dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene is CC1=[C-]C(C)(C)C(C)=C1C.Cl[Ti]Cl.Oc1ccc(F)cc1-c1ccccc1.
What is the InChIKey of dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene?
The InChIKey is MPGUCRKQYFMWKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9FO.C10H15.2ClH.Ti/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9;1-7-6-10(4,5)9(3)8(7)2;;;/h1-8,14H;1-5H3;2*1H;/q;-1;;;+2/p-2.
What are the key properties of dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene?
dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene has a molecular weight of 442.20 g/mol, XLogP of 7.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;4-fluoro-2-phenylphenol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene is sourced from PubChem (CID 86612917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).