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

C27H14I4N2 — CID 134365864

IUPAC4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile
SMILESN#Cc1cc(I)c(-c2ccc(Cc3ccc(-c4c(I)cc(C#N)cc4I)cc3)cc2)c(I)c1
InChIInChI=1S/C27H14I4N2/c28-22-10-18(14-32)11-23(29)26(22)20-5-1-16(2-6-20)9-17-3-7-21(8-4-17)27-24(30)12-19(15-33)13-25(27)31/h1-8,10-13H,9H2
InChIKeyCAYHIHLNDWHMOO-UHFFFAOYSA-N
MW874.04 g/mol
LogP8.77
Rot. Bonds4

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

4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile (PubChem CID 134365864) has the molecular formula C27H14I4N2 and a molecular weight of 874.04 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile
PubChem CID134365864
Molecular FormulaC27H14I4N2
Molecular Weight874.04 g/mol
Exact Mass873.73
IUPAC Name4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile
SMILESN#Cc1cc(I)c(-c2ccc(Cc3ccc(-c4c(I)cc(C#N)cc4I)cc3)cc2)c(I)c1
InChIInChI=1S/C27H14I4N2/c28-22-10-18(14-32)11-23(29)26(22)20-5-1-16(2-6-20)9-17-3-7-21(8-4-17)27-24(30)12-19(15-33)13-25(27)31/h1-8,10-13H,9H2
InChIKeyCAYHIHLNDWHMOO-UHFFFAOYSA-N
XLogP8.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.04
LogP ≤ 58.77
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-cyano-2,6-diiodophenyl)-2-iodophenyl]methyl]-3-iodophenyl]-3,5-diiodobenzonitrile
CID 134365814
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[4-[[4-(4-cyano-3,5-diiodophenyl)-3,5-diiodophenyl]methyl]-2,6-diiodophenyl]-2,6-diiodobenzonitrile
CID 134365939
4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile
CID 134365859
3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401
4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
4-[(2-bromo-4-pyridinyl)methyl]benzonitrile
CID 156871097
4-(4-benzyl-2-pyridinyl)benzonitrile
CID 162708682
4-[[4-(methylamino)phenyl]methyl]benzonitrile
CID 147207222
3-bromo-4-iodobenzonitrile
CID 26598355
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
CID 134956845
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile (CID 134365864) is 4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile is N#Cc1cc(I)c(-c2ccc(Cc3ccc(-c4c(I)cc(C#N)cc4I)cc3)cc2)c(I)c1.
What is the InChIKey of 4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile?
The InChIKey is CAYHIHLNDWHMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14I4N2/c28-22-10-18(14-32)11-23(29)26(22)20-5-1-16(2-6-20)9-17-3-7-21(8-4-17)27-24(30)12-19(15-33)13-25(27)31/h1-8,10-13H,9H2.
What are the key properties of 4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile?
4-[4-[[4-(4-cyano-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile has a molecular weight of 874.04 g/mol, XLogP of 8.77, 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-2,6-diiodophenyl)phenyl]methyl]phenyl]-3,5-diiodobenzonitrile is sourced from PubChem (CID 134365864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).