[3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride

C22H31Cl3SiTi — CID 173384343

IUPAC[3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
SMILESCCCCC1=C(CC2CCCCC2)CC([SiH2]c2ccccc2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H31Si.3ClH.Ti/c1-2-3-12-19-16-22(23-21-13-8-5-9-14-21)17-20(19)15-18-10-6-4-7-11-18;;;;/h5,8-9,13-14,18H,2-4,6-7,10-12,15,17,23H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyQTIMPSDUZAFLMH-UHFFFAOYSA-K
MW477.80 g/mol
LogP-3.96
Rot. Bonds7

About [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride

[3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride (PubChem CID 173384343) has the molecular formula C22H31Cl3SiTi and a molecular weight of 477.80 g/mol. Its IUPAC name is [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name[3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
PubChem CID173384343
Molecular FormulaC22H31Cl3SiTi
Molecular Weight477.80 g/mol
Exact Mass476.07
IUPAC Name[3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
SMILESCCCCC1=C(CC2CCCCC2)CC([SiH2]c2ccccc2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H31Si.3ClH.Ti/c1-2-3-12-19-16-22(23-21-13-8-5-9-14-21)17-20(19)15-18-10-6-4-7-11-18;;;;/h5,8-9,13-14,18H,2-4,6-7,10-12,15,17,23H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeyQTIMPSDUZAFLMH-UHFFFAOYSA-K
XLogP-3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.80
LogP ≤ 5-3.96
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

(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride
CID 173384714
[2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
CID 173383577
butane;cyclopentylmethylbenzene
CID 143522605
[2-(cyclohexylmethyl)-3,5-dimethylcyclopenta-2,4-dien-1-yl]-phenylsilane;titanium(4+);trichloride
CID 173383507
(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
CID 173385014
2-butyl-N-(3-cyclohexylprop-1-en-2-yl)aniline
CID 142237009
2-butyl-N-(2-cyclohexylethyl)aniline
CID 18361040
(3-ethyl-4-pentylcyclopenta-1,3-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
CID 173384541
1-(cyclononylmethyl)-6-methylcyclodeca-1,3,5,7,9-pentaene
CID 91363627
1-(cyclopentylmethyl)-4-ethylbenzene;ethane;hexan-2-one
CID 145234028
1,3-dibenzylcyclooctane
CID 3045388
1-butyl-2-(1-cyclohexylethyl)benzene
CID 139768984

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The IUPAC name of [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride (CID 173384343) is [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride.
What is the SMILES notation for [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The canonical SMILES for [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride is CCCCC1=C(CC2CCCCC2)CC([SiH2]c2ccccc2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The InChIKey is QTIMPSDUZAFLMH-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H31Si.3ClH.Ti/c1-2-3-12-19-16-22(23-21-13-8-5-9-14-21)17-20(19)15-18-10-6-4-7-11-18;;;;/h5,8-9,13-14,18H,2-4,6-7,10-12,15,17,23H2,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
[3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride has a molecular weight of 477.80 g/mol, XLogP of -3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173384343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).