4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile

C27H10I8N2 — CID 134365939

IUPAC4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile
SMILESN#Cc1c(I)cc(-c2c(I)cc(Cc3cc(I)c(-c4cc(I)c(C#N)c(I)c4)c(I)c3)cc2I)cc1I
InChIInChI=1S/C27H10I8N2/c28-18-6-14(7-19(29)16(18)10-36)26-22(32)2-12(3-23(26)33)1-13-4-24(34)27(25(35)5-13)15-8-20(30)17(11-37)21(31)9-15/h2-9H,1H2
InChIKeyKKYUIRPOWKDVMI-UHFFFAOYSA-N
MW1377.62 g/mol
LogP11.19
Rot. Bonds4

About 4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile

4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile (PubChem CID 134365939) has the molecular formula C27H10I8N2 and a molecular weight of 1377.62 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile
PubChem CID134365939
Molecular FormulaC27H10I8N2
Molecular Weight1377.62 g/mol
Exact Mass1377.32
IUPAC Name4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile
SMILESN#Cc1c(I)cc(-c2c(I)cc(Cc3cc(I)c(-c4cc(I)c(C#N)c(I)c4)c(I)c3)cc2I)cc1I
InChIInChI=1S/C27H10I8N2/c28-18-6-14(7-19(29)16(18)10-36)26-22(32)2-12(3-23(26)33)1-13-4-24(34)27(25(35)5-13)15-8-20(30)17(11-37)21(31)9-15/h2-9H,1H2
InChIKeyKKYUIRPOWKDVMI-UHFFFAOYSA-N
XLogP11.19
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001377.62
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile (CID 134365939) is 4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile is N#Cc1c(I)cc(-c2c(I)cc(Cc3cc(I)c(-c4cc(I)c(C#N)c(I)c4)c(I)c3)cc2I)cc1I.
What is the InChIKey of 4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile?
The InChIKey is KKYUIRPOWKDVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10I8N2/c28-18-6-14(7-19(29)16(18)10-36)26-22(32)2-12(3-23(26)33)1-13-4-24(34)27(25(35)5-13)15-8-20(30)17(11-37)21(31)9-15/h2-9H,1H2.
What are the key properties of 4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile?
4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile has a molecular weight of 1377.62 g/mol, XLogP of 11.19, 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-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile is sourced from PubChem (CID 134365939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).