(3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride

C21H31Cl3SiTi — CID 157309505

IUPAC(3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCCCC[c-]1ccc([SiH2]c2cc(C)cc(C)c2)c1C(C)C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C21H31Si.3ClH.Ti/c1-6-7-8-9-18-10-11-20(21(18)15(2)3)22-19-13-16(4)12-17(5)14-19;;;;/h10-15H,6-9,22H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUCRCGYUXOPGUMT-UHFFFAOYSA-K
MW465.79 g/mol
LogP-4.99
Rot. Bonds7

About (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride

(3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride (PubChem CID 157309505) has the molecular formula C21H31Cl3SiTi and a molecular weight of 465.79 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
PubChem CID157309505
Molecular FormulaC21H31Cl3SiTi
Molecular Weight465.79 g/mol
Exact Mass464.07
IUPAC Name(3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
SMILESCCCCC[c-]1ccc([SiH2]c2cc(C)cc(C)c2)c1C(C)C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C21H31Si.3ClH.Ti/c1-6-7-8-9-18-10-11-20(21(18)15(2)3)22-19-13-16(4)12-17(5)14-19;;;;/h10-15H,6-9,22H2,1-5H3;3*1H;/q-1;;;;+4/p-3
InChIKeyUCRCGYUXOPGUMT-UHFFFAOYSA-K
XLogP-4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 5-4.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
CID 158144375
(2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
CID 160593780
(2-tert-butyl-4-pentylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)silane;titanium(4+);trichloride
CID 173383847
bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 52987681
(3,5-dimethylphenyl)-(2-methyl-4-pentylcyclopenta-1,3-dien-1-yl)silane
CID 173384416
2,2-dimethyl-5-pentyl-1,3-dihydro-s-indacen-5-ide;hafnium
CID 175376617
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
2-methylbutane;1,3,5-trimethylbenzene
CID 162176469
1-(3,5-dimethylphenyl)-N-methylhexan-1-amine
CID 115797265
5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
CID 157186967
1,3-dimethyl-5-octan-3-ylbenzene
CID 19963892
(1R)-1-(3,5-dimethylphenyl)hexan-1-amine
CID 171202167

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride?
The IUPAC name of (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride (CID 157309505) is (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride.
What is the SMILES notation for (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride?
The canonical SMILES for (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride is CCCCC[c-]1ccc([SiH2]c2cc(C)cc(C)c2)c1C(C)C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride?
The InChIKey is UCRCGYUXOPGUMT-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H31Si.3ClH.Ti/c1-6-7-8-9-18-10-11-20(21(18)15(2)3)22-19-13-16(4)12-17(5)14-19;;;;/h10-15H,6-9,22H2,1-5H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride?
(3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride has a molecular weight of 465.79 g/mol, XLogP of -4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-(3-pentyl-2-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride is sourced from PubChem (CID 157309505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).