3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile

C22H15Br2I2N — CID 23518890

IUPAC3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile
SMILESN#CC(Cc1ccc(I)c(Br)c1)(Cc1ccc(I)c(Br)c1)c1ccccc1
InChIInChI=1S/C22H15Br2I2N/c23-18-10-15(6-8-20(18)25)12-22(14-27,17-4-2-1-3-5-17)13-16-7-9-21(26)19(24)11-16/h1-11H,12-13H2
InChIKeyPGSDJLNICUPTGT-UHFFFAOYSA-N
MW706.99 g/mol
LogP7.67
Rot. Bonds5

About 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile

3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile (PubChem CID 23518890) has the molecular formula C22H15Br2I2N and a molecular weight of 706.99 g/mol. Its IUPAC name is 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile
PubChem CID23518890
Molecular FormulaC22H15Br2I2N
Molecular Weight706.99 g/mol
Exact Mass704.77
IUPAC Name3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile
SMILESN#CC(Cc1ccc(I)c(Br)c1)(Cc1ccc(I)c(Br)c1)c1ccccc1
InChIInChI=1S/C22H15Br2I2N/c23-18-10-15(6-8-20(18)25)12-22(14-27,17-4-2-1-3-5-17)13-16-7-9-21(26)19(24)11-16/h1-11H,12-13H2
InChIKeyPGSDJLNICUPTGT-UHFFFAOYSA-N
XLogP7.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.99
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile?
The IUPAC name of 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile (CID 23518890) is 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile?
The canonical SMILES for 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile is N#CC(Cc1ccc(I)c(Br)c1)(Cc1ccc(I)c(Br)c1)c1ccccc1.
What is the InChIKey of 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile?
The InChIKey is PGSDJLNICUPTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2I2N/c23-18-10-15(6-8-20(18)25)12-22(14-27,17-4-2-1-3-5-17)13-16-7-9-21(26)19(24)11-16/h1-11H,12-13H2.
What are the key properties of 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile?
3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile has a molecular weight of 706.99 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-iodophenyl)-2-[(3-bromo-4-iodophenyl)methyl]-2-phenylpropanenitrile is sourced from PubChem (CID 23518890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).