benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene

C35H45OSiTi — CID 87867864

IUPACbenzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1cc(O)cc([Si](C)(C)C(C)(C)C)c1.[Ti+]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H22OSi.C13H10.C9H13.Ti/c1-10-7-11(14)9-12(8-10)15(5,6)13(2,3)4;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;/h7-9,14H,1-6H3;1-10H;6H,1-4H3;/q;;-1;+1
InChIKeyXJBJHQJYPLZMJF-UHFFFAOYSA-N
MW557.70 g/mol
LogP8.94
Rot. Bonds3

About benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene

benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene (PubChem CID 87867864) has the molecular formula C35H45OSiTi and a molecular weight of 557.70 g/mol. Its IUPAC name is benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene.

Molecular Properties

Compound Namebenzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene
PubChem CID87867864
Molecular FormulaC35H45OSiTi
Molecular Weight557.70 g/mol
Exact Mass557.27
IUPAC Namebenzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1cc(O)cc([Si](C)(C)C(C)(C)C)c1.[Ti+]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H22OSi.C13H10.C9H13.Ti/c1-10-7-11(14)9-12(8-10)15(5,6)13(2,3)4;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;/h7-9,14H,1-6H3;1-10H;6H,1-4H3;/q;;-1;+1
InChIKeyXJBJHQJYPLZMJF-UHFFFAOYSA-N
XLogP8.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene?
The IUPAC name of benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene (CID 87867864) is benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene.
What is the SMILES notation for benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene?
The canonical SMILES for benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene is CC1=[C-]C(C)C(C)=C1C.Cc1cc(O)cc([Si](C)(C)C(C)(C)C)c1.[Ti+]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene?
The InChIKey is XJBJHQJYPLZMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OSi.C13H10.C9H13.Ti/c1-10-7-11(14)9-12(8-10)15(5,6)13(2,3)4;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;/h7-9,14H,1-6H3;1-10H;6H,1-4H3;/q;;-1;+1.
What are the key properties of benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene?
benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene has a molecular weight of 557.70 g/mol, XLogP of 8.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenetitanium(1+);3-[tert-butyl(dimethyl)silyl]-5-methylphenol;1,2,3,5-tetramethylcyclopenta-1,3-diene is sourced from PubChem (CID 87867864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).