bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)

C26H48Si3Ti — CID 172744243

IUPACbis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)
SMILESCCCCC1=CC([Si](C)(C)C)=[C-]C1.CCCCC1=CC([Si](C)(C)C)=[C-]C1.C[Si](C)=[Ti+2]
InChIInChI=1S/2C12H21Si.C2H6Si.Ti/c2*1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-3-2;/h2*10H,5-8H2,1-4H3;1-2H3;/q2*-1;;+2
InChIKeyDPCAWLTUXFHGSG-UHFFFAOYSA-N
MW492.80 g/mol
LogP9.01
Rot. Bonds8

About bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)

bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+) (PubChem CID 172744243) has the molecular formula C26H48Si3Ti and a molecular weight of 492.80 g/mol. Its IUPAC name is bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+).

Molecular Properties

Compound Namebis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)
PubChem CID172744243
Molecular FormulaC26H48Si3Ti
Molecular Weight492.80 g/mol
Exact Mass492.25
IUPAC Namebis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)
SMILESCCCCC1=CC([Si](C)(C)C)=[C-]C1.CCCCC1=CC([Si](C)(C)C)=[C-]C1.C[Si](C)=[Ti+2]
InChIInChI=1S/2C12H21Si.C2H6Si.Ti/c2*1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-3-2;/h2*10H,5-8H2,1-4H3;1-2H3;/q2*-1;;+2
InChIKeyDPCAWLTUXFHGSG-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)?
The IUPAC name of bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+) (CID 172744243) is bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+).
What is the SMILES notation for bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)?
The canonical SMILES for bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+) is CCCCC1=CC([Si](C)(C)C)=[C-]C1.CCCCC1=CC([Si](C)(C)C)=[C-]C1.C[Si](C)=[Ti+2].
What is the InChIKey of bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)?
The InChIKey is DPCAWLTUXFHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H21Si.C2H6Si.Ti/c2*1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-3-2;/h2*10H,5-8H2,1-4H3;1-2H3;/q2*-1;;+2.
What are the key properties of bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+)?
bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+) has a molecular weight of 492.80 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-butylcyclopenta-1,4-dien-1-yl)-trimethylsilane);dimethylsilylidenetitanium(2+) is sourced from PubChem (CID 172744243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).