benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene

C28H29OTi — CID 87665704

IUPACbenzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene
SMILESCC(C)(C)c1cccc(O)c1.[C-]1=CC=CC1.[Ti+]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C10H14O.C5H5.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;1-2-4-5-3-1;/h1-10H;4-7,11H,1-3H3;1-3H,4H2;/q;;-1;+1
InChIKeyBVJBKMBEPMPXAX-UHFFFAOYSA-N
MW429.41 g/mol
LogP6.80
Rot. Bonds2

About benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene

benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene (PubChem CID 87665704) has the molecular formula C28H29OTi and a molecular weight of 429.41 g/mol. Its IUPAC name is benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene.

Molecular Properties

Compound Namebenzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene
PubChem CID87665704
Molecular FormulaC28H29OTi
Molecular Weight429.41 g/mol
Exact Mass429.17
IUPAC Namebenzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene
SMILESCC(C)(C)c1cccc(O)c1.[C-]1=CC=CC1.[Ti+]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.C10H14O.C5H5.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;1-2-4-5-3-1;/h1-10H;4-7,11H,1-3H3;1-3H,4H2;/q;;-1;+1
InChIKeyBVJBKMBEPMPXAX-UHFFFAOYSA-N
XLogP6.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 22676282
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,4-dien-1-yl(trimethyl)silane;dihydrochloride
CID 87146644
bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)
CID 18521262
cyclopenta-1,3-diene;phenol;titanium;hydrochloride
CID 173190949
cyclopenta-1,3-diene;phenol;titanium;chloride
CID 19734747
CID 173257626
CID 173257626
3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium
CID 18458100
benzoic acid;carbanide;cyclopenta-1,3-diene;titanium
CID 173275029
bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+)
CID 18521376
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
CID 173229252
CID 173208554
CID 173208554

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene?
The IUPAC name of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene (CID 87665704) is benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene.
What is the SMILES notation for benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene?
The canonical SMILES for benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene is CC(C)(C)c1cccc(O)c1.[C-]1=CC=CC1.[Ti+]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene?
The InChIKey is BVJBKMBEPMPXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C10H14O.C5H5.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;1-2-4-5-3-1;/h1-10H;4-7,11H,1-3H3;1-3H,4H2;/q;;-1;+1.
What are the key properties of benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene?
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene has a molecular weight of 429.41 g/mol, XLogP of 6.80, 2 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-1,3-diene is sourced from PubChem (CID 87665704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).