(5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride

C25H23Cl3SiTi — CID 173384866

IUPAC(5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride
SMILESC[Si](C1=[C-]CC=C1Cc1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C25H23Si.3ClH.Ti/c1-26(23-15-7-3-8-16-23,24-17-9-4-10-18-24)25-19-11-14-22(25)20-21-12-5-2-6-13-21;;;;/h2-10,12-18H,11,20H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyMHXULIWTMKDFJX-UHFFFAOYSA-K
MW505.77 g/mol
LogP-4.27
Rot. Bonds5

About (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride

(5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride (PubChem CID 173384866) has the molecular formula C25H23Cl3SiTi and a molecular weight of 505.77 g/mol. Its IUPAC name is (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name(5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride
PubChem CID173384866
Molecular FormulaC25H23Cl3SiTi
Molecular Weight505.77 g/mol
Exact Mass504.01
IUPAC Name(5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride
SMILESC[Si](C1=[C-]CC=C1Cc1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C25H23Si.3ClH.Ti/c1-26(23-15-7-3-8-16-23,24-17-9-4-10-18-24)25-19-11-14-22(25)20-21-12-5-2-6-13-21;;;;/h2-10,12-18H,11,20H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyMHXULIWTMKDFJX-UHFFFAOYSA-K
XLogP-4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.77
LogP ≤ 5-4.27
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 (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride?
The IUPAC name of (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride (CID 173384866) is (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride.
What is the SMILES notation for (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride?
The canonical SMILES for (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride is C[Si](C1=[C-]CC=C1Cc1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride?
The InChIKey is MHXULIWTMKDFJX-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H23Si.3ClH.Ti/c1-26(23-15-7-3-8-16-23,24-17-9-4-10-18-24)25-19-11-14-22(25)20-21-12-5-2-6-13-21;;;;/h2-10,12-18H,11,20H2,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride?
(5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride has a molecular weight of 505.77 g/mol, XLogP of -4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173384866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).