diiodozirconium(2+);methanidylbenzene

C14H14I2Zr — CID 18688471

IUPACdiiodozirconium(2+);methanidylbenzene
SMILESI[Zr+2]I.[CH2-]c1ccccc1.[CH2-]c1ccccc1
InChIInChI=1S/2C7H7.2HI.Zr/c2*1-7-5-3-2-4-6-7;;;/h2*2-6H,1H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyKASACAQAHWCCRF-UHFFFAOYSA-L
MW527.30 g/mol
LogP5.51
Rot. Bonds

About diiodozirconium(2+);methanidylbenzene

diiodozirconium(2+);methanidylbenzene (PubChem CID 18688471) has the molecular formula C14H14I2Zr and a molecular weight of 527.30 g/mol. Its IUPAC name is diiodozirconium(2+);methanidylbenzene.

Molecular Properties

Compound Namediiodozirconium(2+);methanidylbenzene
PubChem CID18688471
Molecular FormulaC14H14I2Zr
Molecular Weight527.30 g/mol
Exact Mass525.82
IUPAC Namediiodozirconium(2+);methanidylbenzene
SMILESI[Zr+2]I.[CH2-]c1ccccc1.[CH2-]c1ccccc1
InChIInChI=1S/2C7H7.2HI.Zr/c2*1-7-5-3-2-4-6-7;;;/h2*2-6H,1H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyKASACAQAHWCCRF-UHFFFAOYSA-L
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.30
LogP ≤ 55.51
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 diiodozirconium(2+);methanidylbenzene?
The IUPAC name of diiodozirconium(2+);methanidylbenzene (CID 18688471) is diiodozirconium(2+);methanidylbenzene.
What is the SMILES notation for diiodozirconium(2+);methanidylbenzene?
The canonical SMILES for diiodozirconium(2+);methanidylbenzene is I[Zr+2]I.[CH2-]c1ccccc1.[CH2-]c1ccccc1.
What is the InChIKey of diiodozirconium(2+);methanidylbenzene?
The InChIKey is KASACAQAHWCCRF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7.2HI.Zr/c2*1-7-5-3-2-4-6-7;;;/h2*2-6H,1H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of diiodozirconium(2+);methanidylbenzene?
diiodozirconium(2+);methanidylbenzene has a molecular weight of 527.30 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diiodozirconium(2+);methanidylbenzene is sourced from PubChem (CID 18688471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).