(2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride

C25H39Cl3SiTi — CID 160593780

IUPAC(2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
SMILESCCCCC[c-]1ccc([SiH2]c2c(C)c(C)c(C)c(C)c2C)c1C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C25H39Si.3ClH.Ti/c1-10-11-12-13-21-14-15-22(23(21)25(7,8)9)26-24-19(5)17(3)16(2)18(4)20(24)6;;;;/h14-15H,10-13,26H2,1-9H3;3*1H;/q-1;;;;+4/p-3
InChIKeyRBRDNMATUKAJOM-UHFFFAOYSA-K
MW521.90 g/mol
LogP-3.89
Rot. Bonds6

About (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride

(2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride (PubChem CID 160593780) has the molecular formula C25H39Cl3SiTi and a molecular weight of 521.90 g/mol. Its IUPAC name is (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
PubChem CID160593780
Molecular FormulaC25H39Cl3SiTi
Molecular Weight521.90 g/mol
Exact Mass520.14
IUPAC Name(2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride
SMILESCCCCC[c-]1ccc([SiH2]c2c(C)c(C)c(C)c(C)c2C)c1C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C25H39Si.3ClH.Ti/c1-10-11-12-13-21-14-15-22(23(21)25(7,8)9)26-24-19(5)17(3)16(2)18(4)20(24)6;;;;/h14-15H,10-13,26H2,1-9H3;3*1H;/q-1;;;;+4/p-3
InChIKeyRBRDNMATUKAJOM-UHFFFAOYSA-K
XLogP-3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.90
LogP ≤ 5-3.89
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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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride (CID 160593780) is (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride is CCCCC[c-]1ccc([SiH2]c2c(C)c(C)c(C)c(C)c2C)c1C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride?
The InChIKey is RBRDNMATUKAJOM-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H39Si.3ClH.Ti/c1-10-11-12-13-21-14-15-22(23(21)25(7,8)9)26-24-19(5)17(3)16(2)18(4)20(24)6;;;;/h14-15H,10-13,26H2,1-9H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride?
(2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride has a molecular weight of 521.90 g/mol, XLogP of -3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3-pentylcyclopenta-1,4-dien-1-yl)-(2,3,4,5,6-pentamethylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 160593780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).