titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride

C36H54Cl3Si4Ti- — CID 173475002

IUPACtitanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride
SMILESCC1=[C-]C(C)([Si](c2cccc([Si](C)(C)C)c2)(c2cccc([Si](C)(C)C)c2)c2cccc([Si](C)(C)C)c2)C(C)=C1C.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C36H51Si4.3ClH.Ti/c1-27-26-36(4,29(3)28(27)2)40(33-20-14-17-30(23-33)37(5,6)7,34-21-15-18-31(24-34)38(8,9)10)35-22-16-19-32(25-35)39(11,12)13;;;;/h14-25H,1-13H3;3*1H;/q-1;;;;
InChIKeyDZCUKZAWAVFSMM-UHFFFAOYSA-N
MW753.40 g/mol
LogP7.92
Rot. Bonds7

About titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride

titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride (PubChem CID 173475002) has the molecular formula C36H54Cl3Si4Ti- and a molecular weight of 753.40 g/mol. Its IUPAC name is titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride.

Molecular Properties

Compound Nametitanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride
PubChem CID173475002
Molecular FormulaC36H54Cl3Si4Ti-
Molecular Weight753.40 g/mol
Exact Mass751.19
IUPAC Nametitanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride
SMILESCC1=[C-]C(C)([Si](c2cccc([Si](C)(C)C)c2)(c2cccc([Si](C)(C)C)c2)c2cccc([Si](C)(C)C)c2)C(C)=C1C.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C36H51Si4.3ClH.Ti/c1-27-26-36(4,29(3)28(27)2)40(33-20-14-17-30(23-33)37(5,6)7,34-21-15-18-31(24-34)38(8,9)10)35-22-16-19-32(25-35)39(11,12)13;;;;/h14-25H,1-13H3;3*1H;/q-1;;;;
InChIKeyDZCUKZAWAVFSMM-UHFFFAOYSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.40
LogP ≤ 57.92
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 titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride?
The IUPAC name of titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride (CID 173475002) is titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride.
What is the SMILES notation for titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride?
The canonical SMILES for titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride is CC1=[C-]C(C)([Si](c2cccc([Si](C)(C)C)c2)(c2cccc([Si](C)(C)C)c2)c2cccc([Si](C)(C)C)c2)C(C)=C1C.Cl.Cl.Cl.[Ti].
What is the InChIKey of titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride?
The InChIKey is DZCUKZAWAVFSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51Si4.3ClH.Ti/c1-27-26-36(4,29(3)28(27)2)40(33-20-14-17-30(23-33)37(5,6)7,34-21-15-18-31(24-34)38(8,9)10)35-22-16-19-32(25-35)39(11,12)13;;;;/h14-25H,1-13H3;3*1H;/q-1;;;;.
What are the key properties of titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride?
titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride has a molecular weight of 753.40 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;trimethyl-[3-[(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)-bis(3-trimethylsilylphenyl)silyl]phenyl]silane;trihydrochloride is sourced from PubChem (CID 173475002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).