1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene

C15H14I2 — CID 130252033

IUPAC1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene
SMILESCc1cc(Cc2ccc(I)c(C)c2)ccc1I
InChIInChI=1S/C15H14I2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9H2,1-2H3
InChIKeyPRLQDYDATCHBKX-UHFFFAOYSA-N
MW448.09 g/mol
LogP5.10
Rot. Bonds2

About 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene

1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene (PubChem CID 130252033) has the molecular formula C15H14I2 and a molecular weight of 448.09 g/mol. Its IUPAC name is 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene.

Molecular Properties

Compound Name1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene
PubChem CID130252033
Molecular FormulaC15H14I2
Molecular Weight448.09 g/mol
Exact Mass447.92
IUPAC Name1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene
SMILESCc1cc(Cc2ccc(I)c(C)c2)ccc1I
InChIInChI=1S/C15H14I2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9H2,1-2H3
InChIKeyPRLQDYDATCHBKX-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.09
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene?
The IUPAC name of 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene (CID 130252033) is 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene.
What is the SMILES notation for 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene?
The canonical SMILES for 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene is Cc1cc(Cc2ccc(I)c(C)c2)ccc1I.
What is the InChIKey of 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene?
The InChIKey is PRLQDYDATCHBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14I2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9H2,1-2H3.
What are the key properties of 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene?
1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene has a molecular weight of 448.09 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[(4-iodo-3-methylphenyl)methyl]-2-methylbenzene is sourced from PubChem (CID 130252033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).