(3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride

C48H61Cl3SiTi — CID 173383336

IUPAC(3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
SMILESCC(C)c1cc(C(C)C)cc([Si](C2=[C-]C(Cc3ccccc3)=CC2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C48H61Si.3ClH.Ti/c1-31(2)39-22-40(32(3)4)26-46(25-39)49(47-27-41(33(5)6)23-42(28-47)34(7)8,48-29-43(35(9)10)24-44(30-48)36(11)12)45-19-18-38(21-45)20-37-16-14-13-15-17-37;;;;/h13-18,22-36H,19-20H2,1-12H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVAKGYBAIDABCIS-UHFFFAOYSA-K
MW820.33 g/mol
LogP2.75
Rot. Bonds12

About (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride

(3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride (PubChem CID 173383336) has the molecular formula C48H61Cl3SiTi and a molecular weight of 820.33 g/mol. Its IUPAC name is (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
PubChem CID173383336
Molecular FormulaC48H61Cl3SiTi
Molecular Weight820.33 g/mol
Exact Mass818.31
IUPAC Name(3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
SMILESCC(C)c1cc(C(C)C)cc([Si](C2=[C-]C(Cc3ccccc3)=CC2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C48H61Si.3ClH.Ti/c1-31(2)39-22-40(32(3)4)26-46(25-39)49(47-27-41(33(5)6)23-42(28-47)34(7)8,48-29-43(35(9)10)24-44(30-48)36(11)12)45-19-18-38(21-45)20-37-16-14-13-15-17-37;;;;/h13-18,22-36H,19-20H2,1-12H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVAKGYBAIDABCIS-UHFFFAOYSA-K
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.33
LogP ≤ 52.75
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?
The IUPAC name of (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride (CID 173383336) is (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride.
What is the SMILES notation for (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?
The canonical SMILES for (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride is CC(C)c1cc(C(C)C)cc([Si](C2=[C-]C(Cc3ccccc3)=CC2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?
The InChIKey is VAKGYBAIDABCIS-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H61Si.3ClH.Ti/c1-31(2)39-22-40(32(3)4)26-46(25-39)49(47-27-41(33(5)6)23-42(28-47)34(7)8,48-29-43(35(9)10)24-44(30-48)36(11)12)45-19-18-38(21-45)20-37-16-14-13-15-17-37;;;;/h13-18,22-36H,19-20H2,1-12H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?
(3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride has a molecular weight of 820.33 g/mol, XLogP of 2.75, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride is sourced from PubChem (CID 173383336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).