6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile

C26H12I2N4O5 — CID 88832366

IUPAC6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile
SMILESN#Cc1c(Oc2ccc([N+](=O)[O-])c(-c3ccc(I)cc3)c2C#N)ccc([N+](=O)[O-])c1-c1ccc(I)cc1
InChIInChI=1S/C26H12I2N4O5/c27-17-5-1-15(2-6-17)25-19(13-29)23(11-9-21(25)31(33)34)37-24-12-10-22(32(35)36)26(20(24)14-30)16-3-7-18(28)8-4-16/h1-12H
InChIKeyGCLMVRBEYYQCAD-UHFFFAOYSA-N
MW714.21 g/mol
LogP7.58
Rot. Bonds6

About 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile

6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile (PubChem CID 88832366) has the molecular formula C26H12I2N4O5 and a molecular weight of 714.21 g/mol. Its IUPAC name is 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile
PubChem CID88832366
Molecular FormulaC26H12I2N4O5
Molecular Weight714.21 g/mol
Exact Mass713.89
IUPAC Name6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile
SMILESN#Cc1c(Oc2ccc([N+](=O)[O-])c(-c3ccc(I)cc3)c2C#N)ccc([N+](=O)[O-])c1-c1ccc(I)cc1
InChIInChI=1S/C26H12I2N4O5/c27-17-5-1-15(2-6-17)25-19(13-29)23(11-9-21(25)31(33)34)37-24-12-10-22(32(35)36)26(20(24)14-30)16-3-7-18(28)8-4-16/h1-12H
InChIKeyGCLMVRBEYYQCAD-UHFFFAOYSA-N
XLogP7.58
TPSA143.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.21
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile
CID 88832821
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
5-(2-iodophenoxy)-2-nitrobenzonitrile
CID 115500025
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
2-bromo-6-(4-chloro-2-nitrophenoxy)benzonitrile
CID 114881564
2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
CID 114881660
2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
CID 133428157
8-(4-iodophenoxy)-5-nitroquinoline
CID 60726010
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile?
The IUPAC name of 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile (CID 88832366) is 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile.
What is the SMILES notation for 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile?
The canonical SMILES for 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile is N#Cc1c(Oc2ccc([N+](=O)[O-])c(-c3ccc(I)cc3)c2C#N)ccc([N+](=O)[O-])c1-c1ccc(I)cc1.
What is the InChIKey of 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile?
The InChIKey is GCLMVRBEYYQCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12I2N4O5/c27-17-5-1-15(2-6-17)25-19(13-29)23(11-9-21(25)31(33)34)37-24-12-10-22(32(35)36)26(20(24)14-30)16-3-7-18(28)8-4-16/h1-12H.
What are the key properties of 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile?
6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile has a molecular weight of 714.21 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyano-3-(4-iodophenyl)-4-nitrophenoxy]-2-(4-iodophenyl)-3-nitrobenzonitrile is sourced from PubChem (CID 88832366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).