methylbenzene;triiodotitanium(1+)

C7H7I3Ti — CID 18688117

IUPACmethylbenzene;triiodotitanium(1+)
SMILESCc1cc[c-]cc1.I[Ti+](I)I
InChIInChI=1S/C7H7.3HI.Ti/c1-7-5-3-2-4-6-7;;;;/h3-6H,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeySEZCOQSZWCNRAI-UHFFFAOYSA-K
MW519.71 g/mol
LogP4.45
Rot. Bonds

About methylbenzene;triiodotitanium(1+)

methylbenzene;triiodotitanium(1+) (PubChem CID 18688117) has the molecular formula C7H7I3Ti and a molecular weight of 519.71 g/mol. Its IUPAC name is methylbenzene;triiodotitanium(1+).

Molecular Properties

Compound Namemethylbenzene;triiodotitanium(1+)
PubChem CID18688117
Molecular FormulaC7H7I3Ti
Molecular Weight519.71 g/mol
Exact Mass519.72
IUPAC Namemethylbenzene;triiodotitanium(1+)
SMILESCc1cc[c-]cc1.I[Ti+](I)I
InChIInChI=1S/C7H7.3HI.Ti/c1-7-5-3-2-4-6-7;;;;/h3-6H,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeySEZCOQSZWCNRAI-UHFFFAOYSA-K
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylbenzene;triiodotitanium(1+)?
The IUPAC name of methylbenzene;triiodotitanium(1+) (CID 18688117) is methylbenzene;triiodotitanium(1+).
What is the SMILES notation for methylbenzene;triiodotitanium(1+)?
The canonical SMILES for methylbenzene;triiodotitanium(1+) is Cc1cc[c-]cc1.I[Ti+](I)I.
What is the InChIKey of methylbenzene;triiodotitanium(1+)?
The InChIKey is SEZCOQSZWCNRAI-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H7.3HI.Ti/c1-7-5-3-2-4-6-7;;;;/h3-6H,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of methylbenzene;triiodotitanium(1+)?
methylbenzene;triiodotitanium(1+) has a molecular weight of 519.71 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methylbenzene;triiodotitanium(1+) is sourced from PubChem (CID 18688117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).