About 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile
4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile (PubChem CID 144502275) has the molecular formula C39H20I6N2
and a molecular weight of 1278.03 g/mol. Its IUPAC name is 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile.
Molecular Properties
| Compound Name | 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile |
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| PubChem CID | 144502275 |
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| Molecular Formula | C39H20I6N2 |
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| Molecular Weight | 1278.03 g/mol |
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| Exact Mass | 1277.59 |
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| IUPAC Name | 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile |
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| SMILES | N#Cc1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(C#N)c(I)c6)cc5)c(I)c4I)c(I)c3I)cc2)cc1I |
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| InChI | InChI=1S/C39H20I6N2/c40-34-18-26(9-11-30(34)20-46)22-1-5-24(6-2-22)32-15-13-28(36(42)38(32)44)17-29-14-16-33(39(45)37(29)43)25-7-3-23(4-8-25)27-10-12-31(21-47)35(41)19-27/h1-16,18-19H,17H2 |
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| InChIKey | CMHYUWVBSNGQEC-UHFFFAOYSA-N |
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| XLogP | 13.32 |
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| TPSA | 47.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1278.03 |
| LogP ≤ 5 | 13.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile?
The IUPAC name of 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile (CID 144502275) is 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile?
The canonical SMILES for 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(C#N)c(I)c6)cc5)c(I)c4I)c(I)c3I)cc2)cc1I.
What is the InChIKey of 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile?
The InChIKey is CMHYUWVBSNGQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20I6N2/c40-34-18-26(9-11-30(34)20-46)22-1-5-24(6-2-22)32-15-13-28(36(42)38(32)44)17-29-14-16-33(39(45)37(29)43)25-7-3-23(4-8-25)27-10-12-31(21-47)35(41)19-27/h1-16,18-19H,17H2.
What are the key properties of 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile?
4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile has a molecular weight of 1278.03 g/mol, XLogP of 13.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[4-[4-(4-cyano-3-iodophenyl)phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodophenyl]phenyl]-2-iodobenzonitrile is sourced from PubChem (CID 144502275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).