cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride

C47H70Cl3SiTi- — CID 173474981

IUPACcyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride
SMILESCC(C)(C)c1cc(C(C)(C)C)cc([Si](C2=[C-]CC=C2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C47H67Si.3ClH.Ti/c1-42(2,3)32-23-33(43(4,5)6)27-39(26-32)48(38-21-19-20-22-38,40-28-34(44(7,8)9)24-35(29-40)45(10,11)12)41-30-36(46(13,14)15)25-37(31-41)47(16,17)18;;;;/h19,21,23-31H,20H2,1-18H3;3*1H;/q-1;;;;
InChIKeyRTDSMMXDOMCUFR-UHFFFAOYSA-N
MW817.39 g/mol
LogP12.43
Rot. Bonds4

About cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride

cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride (PubChem CID 173474981) has the molecular formula C47H70Cl3SiTi- and a molecular weight of 817.39 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride
PubChem CID173474981
Molecular FormulaC47H70Cl3SiTi-
Molecular Weight817.39 g/mol
Exact Mass815.38
IUPAC Namecyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride
SMILESCC(C)(C)c1cc(C(C)(C)C)cc([Si](C2=[C-]CC=C2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C47H67Si.3ClH.Ti/c1-42(2,3)32-23-33(43(4,5)6)27-39(26-32)48(38-21-19-20-22-38,40-28-34(44(7,8)9)24-35(29-40)45(10,11)12)41-30-36(46(13,14)15)25-37(31-41)47(16,17)18;;;;/h19,21,23-31H,20H2,1-18H3;3*1H;/q-1;;;;
InChIKeyRTDSMMXDOMCUFR-UHFFFAOYSA-N
XLogP12.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.39
LogP ≤ 512.43
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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Related Compounds

[(3aR,6aR)-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-dimethyl-phenylsilane
CID 52937355
Stannane, chlorotris(2-methyl-2-phenylpropyl)-
CID 70898
Bromo(dimethyl)tritylsilane
CID 15830523
(m-Terphenyl-5'-yl)trimethylsilane
CID 625570
Trimethyl(triphenylmethyl)silane
CID 298152
1-Tert-butyl-3,5-diphenylbenzene
CID 3454836
Bis(2,4,6-triisopropylphenyl)-2-phenylethynylfluorosilane
CID 10962705
Tris(2,4,6-trimethylphenyl)silanylium
CID 5326303
t-Butyl(2,4,6-tri-t-butylphenyl)phenylethynylfluorosilane
CID 129828190
1,1-Bis(2,4,6-trii-propylphenyl)fluorosilyl-2-phenyl-3,3-dimethylbut-1-ene
CID 129828217
1,1-Bis(triisopropylphenyl)-3-tert-butyl-3-phenyl-1-sila-allene
CID 10864890
Phosphine, (diphenylethenylidene)[2,4,6-tris(1,1-dimethylethyl)phenyl]-
CID 2784570

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride?
The IUPAC name of cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride (CID 173474981) is cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride.
What is the SMILES notation for cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride?
The canonical SMILES for cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride is CC(C)(C)c1cc(C(C)(C)C)cc([Si](C2=[C-]CC=C2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.Cl.Cl.Cl.[Ti].
What is the InChIKey of cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride?
The InChIKey is RTDSMMXDOMCUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67Si.3ClH.Ti/c1-42(2,3)32-23-33(43(4,5)6)27-39(26-32)48(38-21-19-20-22-38,40-28-34(44(7,8)9)24-35(29-40)45(10,11)12)41-30-36(46(13,14)15)25-37(31-41)47(16,17)18;;;;/h19,21,23-31H,20H2,1-18H3;3*1H;/q-1;;;;.
What are the key properties of cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride?
cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride has a molecular weight of 817.39 g/mol, XLogP of 12.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-yl-tris(3,5-ditert-butylphenyl)silane;titanium;trihydrochloride is sourced from PubChem (CID 173474981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).