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

C45H63Cl3SiTi — CID 173384332

IUPAC(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
SMILESCCC(C)C1=C([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)CC=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C45H63Si.3ClH.Ti/c1-15-34(14)44-17-16-18-45(44)46(41-22-35(28(2)3)19-36(23-41)29(4)5,42-24-37(30(6)7)20-38(25-42)31(8)9)43-26-39(32(10)11)21-40(27-43)33(12)13;;;;/h16,19-34H,15,18H2,1-14H3;3*1H;/q-1;;;;+4/p-3
InChIKeyDWJOJCRGKWCJNG-UHFFFAOYSA-K
MW786.31 g/mol
LogP2.55
Rot. Bonds12

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

(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride (PubChem CID 173384332) has the molecular formula C45H63Cl3SiTi and a molecular weight of 786.31 g/mol. Its IUPAC name is (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
PubChem CID173384332
Molecular FormulaC45H63Cl3SiTi
Molecular Weight786.31 g/mol
Exact Mass784.32
IUPAC Name(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
SMILESCCC(C)C1=C([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)CC=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C45H63Si.3ClH.Ti/c1-15-34(14)44-17-16-18-45(44)46(41-22-35(28(2)3)19-36(23-41)29(4)5,42-24-37(30(6)7)20-38(25-42)31(8)9)43-26-39(32(10)11)21-40(27-43)33(12)13;;;;/h16,19-34H,15,18H2,1-14H3;3*1H;/q-1;;;;+4/p-3
InChIKeyDWJOJCRGKWCJNG-UHFFFAOYSA-K
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.31
LogP ≤ 52.55
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 (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?
The IUPAC name of (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride (CID 173384332) is (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride.
What is the SMILES notation for (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?
The canonical SMILES for (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride is CCC(C)C1=C([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)CC=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?
The InChIKey is DWJOJCRGKWCJNG-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H63Si.3ClH.Ti/c1-15-34(14)44-17-16-18-45(44)46(41-22-35(28(2)3)19-36(23-41)29(4)5,42-24-37(30(6)7)20-38(25-42)31(8)9)43-26-39(32(10)11)21-40(27-43)33(12)13;;;;/h16,19-34H,15,18H2,1-14H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?
(2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride has a molecular weight of 786.31 g/mol, XLogP of 2.55, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride is sourced from PubChem (CID 173384332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).