[2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride

C20H27Cl3SiTi — CID 173383507

IUPAC[2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride
SMILESCC1=[C-]C(C)=C(CC2CCCCC2)C1[SiH2]c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C20H27Si.3ClH.Ti/c1-15-13-16(2)20(21-18-11-7-4-8-12-18)19(15)14-17-9-5-3-6-10-17;;;;/h4,7-8,11-12,17,20H,3,5-6,9-10,14,21H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyREDONHQNVFTDET-UHFFFAOYSA-K
MW449.75 g/mol
LogP-4.67
Rot. Bonds4

About [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride

[2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride (PubChem CID 173383507) has the molecular formula C20H27Cl3SiTi and a molecular weight of 449.75 g/mol. Its IUPAC name is [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name[2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride
PubChem CID173383507
Molecular FormulaC20H27Cl3SiTi
Molecular Weight449.75 g/mol
Exact Mass448.04
IUPAC Name[2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride
SMILESCC1=[C-]C(C)=C(CC2CCCCC2)C1[SiH2]c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C20H27Si.3ClH.Ti/c1-15-13-16(2)20(21-18-11-7-4-8-12-18)19(15)14-17-9-5-3-6-10-17;;;;/h4,7-8,11-12,17,20H,3,5-6,9-10,14,21H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyREDONHQNVFTDET-UHFFFAOYSA-K
XLogP-4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.75
LogP ≤ 5-4.67
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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Related Compounds

[2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
CID 173383577
[3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
CID 173384343
1-(cyclononylmethyl)-6-methylcyclodeca-1,3,5,7,9-pentaene
CID 91363627
butane;cyclopentylmethylbenzene
CID 143522605
1-chloro-2-(cyclohexylmethyl)benzene
CID 54348768
1,3-dibenzylcyclooctane
CID 3045388
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
2-(cyclohexylmethyl)pyridine
CID 14762660
[2-(cyclohexylmethyl)phenyl]methanamine
CID 105455805
(1R)-2-cyclohexyl-1-pyridin-2-ylethanamine
CID 15808925
cyclopentylmethylbenzene;formamide
CID 174870384
ethylcyclohexane;phenol
CID 174842147

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The IUPAC name of [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride (CID 173383507) is [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride.
What is the SMILES notation for [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The canonical SMILES for [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride is CC1=[C-]C(C)=C(CC2CCCCC2)C1[SiH2]c1ccccc1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The InChIKey is REDONHQNVFTDET-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H27Si.3ClH.Ti/c1-15-13-16(2)20(21-18-11-7-4-8-12-18)19(15)14-17-9-5-3-6-10-17;;;;/h4,7-8,11-12,17,20H,3,5-6,9-10,14,21H2,1-2H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
[2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride has a molecular weight of 449.75 g/mol, XLogP of -4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173383507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).