1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride

C10H17Cl2Ti- — CID 87161572

IUPAC1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.[Ti]
InChIInChI=1S/C10H15.2ClH.Ti/c1-7-6-10(4,5)9(3)8(7)2;;;/h1-5H3;2*1H;/q-1;;;
InChIKeyZEOQPVCBWOJTII-UHFFFAOYSA-N
MW256.02 g/mol
LogP3.95
Rot. Bonds

About 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride

1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87161572) has the molecular formula C10H17Cl2Ti- and a molecular weight of 256.02 g/mol. Its IUPAC name is 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID87161572
Molecular FormulaC10H17Cl2Ti-
Molecular Weight256.02 g/mol
Exact Mass255.02
IUPAC Name1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.[Ti]
InChIInChI=1S/C10H15.2ClH.Ti/c1-7-6-10(4,5)9(3)8(7)2;;;/h1-5H3;2*1H;/q-1;;;
InChIKeyZEOQPVCBWOJTII-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride (CID 87161572) is 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride is CC1=[C-]C(C)(C)C(C)=C1C.Cl.Cl.[Ti].
What is the InChIKey of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is ZEOQPVCBWOJTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.2ClH.Ti/c1-7-6-10(4,5)9(3)8(7)2;;;/h1-5H3;2*1H;/q-1;;;.
What are the key properties of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride?
1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 256.02 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87161572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).