1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride

C24H36Cl2Ti — CID 87146211

IUPAC1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride
SMILESCC(C)(C)c1[c-]c(C(C)(C)C)ccc1.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C14H21.C10H15.2ClH.Ti/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-7-6-10(4,5)9(3)8(7)2;;;/h7-9H,1-6H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCWILCYSBNRIARQ-UHFFFAOYSA-L
MW443.33 g/mol
LogP1.20
Rot. Bonds

About 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride

1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride (PubChem CID 87146211) has the molecular formula C24H36Cl2Ti and a molecular weight of 443.33 g/mol. Its IUPAC name is 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride.

Molecular Properties

Compound Name1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride
PubChem CID87146211
Molecular FormulaC24H36Cl2Ti
Molecular Weight443.33 g/mol
Exact Mass442.17
IUPAC Name1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride
SMILESCC(C)(C)c1[c-]c(C(C)(C)C)ccc1.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C14H21.C10H15.2ClH.Ti/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-7-6-10(4,5)9(3)8(7)2;;;/h7-9H,1-6H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCWILCYSBNRIARQ-UHFFFAOYSA-L
XLogP1.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 51.20
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 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride?
The IUPAC name of 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride (CID 87146211) is 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride.
What is the SMILES notation for 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride?
The canonical SMILES for 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride is CC(C)(C)c1[c-]c(C(C)(C)C)ccc1.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride?
The InChIKey is CWILCYSBNRIARQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H21.C10H15.2ClH.Ti/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-7-6-10(4,5)9(3)8(7)2;;;/h7-9H,1-6H3;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride?
1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride has a molecular weight of 443.33 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylbenzene-2-ide;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(4+);dichloride is sourced from PubChem (CID 87146211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).