methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)

C26H28Ti — CID 141033478

IUPACmethylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)
SMILESC[c-]1cccc1.C[c-]1cccc1.Cc1c[c-]ccc1.Cc1c[c-]ccc1.[Ti+4]
InChIInChI=1S/2C7H7.2C6H7.Ti/c2*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;/h2*2-3,5-6H,1H3;2*2-5H,1H3;/q4*-1;+4
InChIKeyGUWBMWDAUQLVGL-UHFFFAOYSA-N
MW388.38 g/mol
LogP7.02
Rot. Bonds

About methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)

methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+) (PubChem CID 141033478) has the molecular formula C26H28Ti and a molecular weight of 388.38 g/mol. Its IUPAC name is methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+).

Molecular Properties

Compound Namemethylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)
PubChem CID141033478
Molecular FormulaC26H28Ti
Molecular Weight388.38 g/mol
Exact Mass388.17
IUPAC Namemethylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)
SMILESC[c-]1cccc1.C[c-]1cccc1.Cc1c[c-]ccc1.Cc1c[c-]ccc1.[Ti+4]
InChIInChI=1S/2C7H7.2C6H7.Ti/c2*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;/h2*2-3,5-6H,1H3;2*2-5H,1H3;/q4*-1;+4
InChIKeyGUWBMWDAUQLVGL-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)?
The IUPAC name of methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+) (CID 141033478) is methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+).
What is the SMILES notation for methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)?
The canonical SMILES for methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+) is C[c-]1cccc1.C[c-]1cccc1.Cc1c[c-]ccc1.Cc1c[c-]ccc1.[Ti+4].
What is the InChIKey of methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)?
The InChIKey is GUWBMWDAUQLVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7.2C6H7.Ti/c2*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;/h2*2-3,5-6H,1H3;2*2-5H,1H3;/q4*-1;+4.
What are the key properties of methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+)?
methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+) has a molecular weight of 388.38 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methylbenzene;bis(5-methylcyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 141033478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).