2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile

C20H19I2N — CID 130443697

IUPAC2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile
SMILESCC1CCC(c2ccc(-c3cc(I)c(C#N)c(I)c3)cc2)CC1
InChIInChI=1S/C20H19I2N/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-19(21)18(12-23)20(22)11-17/h6-11,13-14H,2-5H2,1H3
InChIKeyLLNCGKJBUVUUCF-UHFFFAOYSA-N
MW527.19 g/mol
LogP6.73
Rot. Bonds2

About 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile

2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile (PubChem CID 130443697) has the molecular formula C20H19I2N and a molecular weight of 527.19 g/mol. Its IUPAC name is 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile
PubChem CID130443697
Molecular FormulaC20H19I2N
Molecular Weight527.19 g/mol
Exact Mass526.96
IUPAC Name2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile
SMILESCC1CCC(c2ccc(-c3cc(I)c(C#N)c(I)c3)cc2)CC1
InChIInChI=1S/C20H19I2N/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-19(21)18(12-23)20(22)11-17/h6-11,13-14H,2-5H2,1H3
InChIKeyLLNCGKJBUVUUCF-UHFFFAOYSA-N
XLogP6.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.19
LogP ≤ 56.73
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 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile?
The IUPAC name of 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile (CID 130443697) is 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile is CC1CCC(c2ccc(-c3cc(I)c(C#N)c(I)c3)cc2)CC1.
What is the InChIKey of 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile?
The InChIKey is LLNCGKJBUVUUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19I2N/c1-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-19(21)18(12-23)20(22)11-17/h6-11,13-14H,2-5H2,1H3.
What are the key properties of 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile?
2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile has a molecular weight of 527.19 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile is sourced from PubChem (CID 130443697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).