(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride

C25H31Cl3SiTi — CID 173385014

IUPAC(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
SMILESCCCCCC1=C(c2ccccc2)[C-]=C([SiH2]c2c(C)cc(C)cc2C)C1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C25H31Si.3ClH.Ti/c1-5-6-8-13-22-16-23(17-24(22)21-11-9-7-10-12-21)26-25-19(3)14-18(2)15-20(25)4;;;;/h7,9-12,14-15H,5-6,8,13,16,26H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyJZVMSWBXBLJOFJ-UHFFFAOYSA-K
MW513.84 g/mol
LogP-3.46
Rot. Bonds7

About (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride

(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride (PubChem CID 173385014) has the molecular formula C25H31Cl3SiTi and a molecular weight of 513.84 g/mol. Its IUPAC name is (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
PubChem CID173385014
Molecular FormulaC25H31Cl3SiTi
Molecular Weight513.84 g/mol
Exact Mass512.07
IUPAC Name(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
SMILESCCCCCC1=C(c2ccccc2)[C-]=C([SiH2]c2c(C)cc(C)cc2C)C1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C25H31Si.3ClH.Ti/c1-5-6-8-13-22-16-23(17-24(22)21-11-9-7-10-12-21)26-25-19(3)14-18(2)15-20(25)4;;;;/h7,9-12,14-15H,5-6,8,13,16,26H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyJZVMSWBXBLJOFJ-UHFFFAOYSA-K
XLogP-3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.84
LogP ≤ 5-3.46
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

(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride
CID 173384714
(3-ethyl-4-pentylcyclopenta-1,3-dien-1-yl)-phenylsilane;titanium(4+);trichloride
CID 173383832
(3-ethyl-4-pentylcyclopenta-1,3-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
CID 173384541
(2-benzyl-4-pentylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane
CID 173384630
(4-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane
CID 173385104
2-octylazulene
CID 101406191
phenyl-(3-propan-2-yl-4-propylcyclopenta-1,3-dien-1-yl)silane;titanium(4+);trichloride
CID 173383628
(2-decylcyclobuten-1-yl)benzene
CID 10825946
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
(3,5-dimethyl-4-pentylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane
CID 173383470
(2-butan-2-yl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride
CID 158144375

Frequently Asked Questions

What is the IUPAC name of (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride (CID 173385014) is (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride is CCCCCC1=C(c2ccccc2)[C-]=C([SiH2]c2c(C)cc(C)cc2C)C1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?
The InChIKey is JZVMSWBXBLJOFJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H31Si.3ClH.Ti/c1-5-6-8-13-22-16-23(17-24(22)21-11-9-7-10-12-21)26-25-19(3)14-18(2)15-20(25)4;;;;/h7,9-12,14-15H,5-6,8,13,16,26H2,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride?
(4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 513.84 g/mol, XLogP of -3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentyl-3-phenylcyclopenta-1,3-dien-1-yl)-(2,4,6-trimethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173385014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).