cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride

C24H39Cl2OSiTi — CID 87976151

IUPACcyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride
SMILESCCCOC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H39OSi.2ClH.Ti/c1-10-17-25-24(26(8,9)20-13-11-12-14-20)16-15-19(22(2,3)4)18-21(24)23(5,6)7;;;/h11,13,15,18H,10,12,16-17H2,1-9H3;2*1H;/q-1;;;+3/p-2
InChIKeyAYUXZLHOHQHAHC-UHFFFAOYSA-L
MW490.43 g/mol
LogP0.98
Rot. Bonds5

About cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride

cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride (PubChem CID 87976151) has the molecular formula C24H39Cl2OSiTi and a molecular weight of 490.43 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride
PubChem CID87976151
Molecular FormulaC24H39Cl2OSiTi
Molecular Weight490.43 g/mol
Exact Mass489.16
IUPAC Namecyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride
SMILESCCCOC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H39OSi.2ClH.Ti/c1-10-17-25-24(26(8,9)20-13-11-12-14-20)16-15-19(22(2,3)4)18-21(24)23(5,6)7;;;/h11,13,15,18H,10,12,16-17H2,1-9H3;2*1H;/q-1;;;+3/p-2
InChIKeyAYUXZLHOHQHAHC-UHFFFAOYSA-L
XLogP0.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride?
The IUPAC name of cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride (CID 87976151) is cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride.
What is the SMILES notation for cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride?
The canonical SMILES for cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride is CCCOC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride?
The InChIKey is AYUXZLHOHQHAHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H39OSi.2ClH.Ti/c1-10-17-25-24(26(8,9)20-13-11-12-14-20)16-15-19(22(2,3)4)18-21(24)23(5,6)7;;;/h11,13,15,18H,10,12,16-17H2,1-9H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride?
cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride has a molecular weight of 490.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-yl-(2,4-ditert-butyl-1-propoxycyclohexa-2,4-dien-1-yl)-dimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87976151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).