4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile

C27H16I2N2 — CID 134365859

IUPAC4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Cc3ccc(-c4ccc(C#N)cc4)c(I)c3)cc2I)cc1
InChIInChI=1S/C27H16I2N2/c28-26-14-20(5-11-24(26)22-7-1-18(16-30)2-8-22)13-21-6-12-25(27(29)15-21)23-9-3-19(17-31)4-10-23/h1-12,14-15H,13H2
InChIKeyZVMMCXVVSCMAFZ-UHFFFAOYSA-N
MW622.25 g/mol
LogP7.56
Rot. Bonds4

About 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile

4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile (PubChem CID 134365859) has the molecular formula C27H16I2N2 and a molecular weight of 622.25 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile
PubChem CID134365859
Molecular FormulaC27H16I2N2
Molecular Weight622.25 g/mol
Exact Mass621.94
IUPAC Name4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Cc3ccc(-c4ccc(C#N)cc4)c(I)c3)cc2I)cc1
InChIInChI=1S/C27H16I2N2/c28-26-14-20(5-11-24(26)22-7-1-18(16-30)2-8-22)13-21-6-12-25(27(29)15-21)23-9-3-19(17-31)4-10-23/h1-12,14-15H,13H2
InChIKeyZVMMCXVVSCMAFZ-UHFFFAOYSA-N
XLogP7.56
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.25
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile
CID 134365864
4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 147505774
4-(2-propan-2-yl-4-propylphenyl)benzonitrile
CID 175441217
4-(4-benzyl-2-pyridinyl)benzonitrile
CID 162708682
4-(4-ethylphenyl)-3-phenylbenzonitrile
CID 46864016
4-amino-3,5-bis(4-cyanophenyl)benzonitrile
CID 163197792
4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile
CID 134365939
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(2-bromo-4-pyridinyl)methyl]benzonitrile
CID 156871097
4-(2-hydroxyethyl)benzonitrile
CID 2800815

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile (CID 134365859) is 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile is N#Cc1ccc(-c2ccc(Cc3ccc(-c4ccc(C#N)cc4)c(I)c3)cc2I)cc1.
What is the InChIKey of 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile?
The InChIKey is ZVMMCXVVSCMAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16I2N2/c28-26-14-20(5-11-24(26)22-7-1-18(16-30)2-8-22)13-21-6-12-25(27(29)15-21)23-9-3-19(17-31)4-10-23/h1-12,14-15H,13H2.
What are the key properties of 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile?
4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile has a molecular weight of 622.25 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile is sourced from PubChem (CID 134365859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).