benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride

C31H39Cl2OSiTi — CID 87146644

IUPACbenzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride
SMILESCC(C)(C)c1cccc(O)c1.C[Si](C)(C)C1=[C-]CC=C1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C10H14O.C8H13Si.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-6-4-5-7-8;;;/h1-10H;4-7,11H,1-3H3;4,6H,5H2,1-3H3;2*1H;/q;;-1;;;+1
InChIKeyDRMBOAMYWNCPMH-UHFFFAOYSA-N
MW574.51 g/mol
LogP8.89
Rot. Bonds3

About benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride

benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride (PubChem CID 87146644) has the molecular formula C31H39Cl2OSiTi and a molecular weight of 574.51 g/mol. Its IUPAC name is benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride.

Molecular Properties

Compound Namebenzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride
PubChem CID87146644
Molecular FormulaC31H39Cl2OSiTi
Molecular Weight574.51 g/mol
Exact Mass573.16
IUPAC Namebenzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride
SMILESCC(C)(C)c1cccc(O)c1.C[Si](C)(C)C1=[C-]CC=C1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C10H14O.C8H13Si.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-6-4-5-7-8;;;/h1-10H;4-7,11H,1-3H3;4,6H,5H2,1-3H3;2*1H;/q;;-1;;;+1
InChIKeyDRMBOAMYWNCPMH-UHFFFAOYSA-N
XLogP8.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 58.89
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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Related Compounds

benzhydrylidenetitanium(1+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;dihydrochloride
CID 87146462
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene
CID 87665704
CID 173068187
CID 173068187
benzhydrylidenetitanium(1+);2-tert-butylcyclopenta-1,3-diene;3,5-dimethylphenol;dihydrochloride
CID 87146046
benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride
CID 174408670
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);phenylmethylbenzene;zirconium(3+)
CID 174985853
cyclopenta-1,4-dien-1-yl(trimethyl)silane;ruthenium(1+)
CID 174573156
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);nickel(2+)
CID 140556660
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);zirconium(4+);dichloride
CID 57351468
bis(cyclopenta-1,4-dien-1-yl(trimethyl)silane);hydride;samarium
CID 173206877
bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 22676282
cyclopenta-1,4-dien-1-yl(trimethyl)silane;3-methyl-5-trimethylsilylphenol;propan-2-ylidenetitanium(1+);dichloride
CID 22221896

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride?
The IUPAC name of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride (CID 87146644) is benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride.
What is the SMILES notation for benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride?
The canonical SMILES for benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride is CC(C)(C)c1cccc(O)c1.C[Si](C)(C)C1=[C-]CC=C1.Cl.Cl.[Ti+]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride?
The InChIKey is DRMBOAMYWNCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C10H14O.C8H13Si.2ClH.Ti/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-6-4-5-7-8;;;/h1-10H;4-7,11H,1-3H3;4,6H,5H2,1-3H3;2*1H;/q;;-1;;;+1.
What are the key properties of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride?
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride has a molecular weight of 574.51 g/mol, XLogP of 8.89, 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-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride is sourced from PubChem (CID 87146644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).