4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile

C29H16N4O — CID 158070713

IUPAC4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1ccc(Cc2ccc(-c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1[N+]#[C-]
InChIInChI=1S/C29H16N4O/c1-32-28-14-5-21(16-29(28)33-2)15-20-3-6-22(7-4-20)23-8-11-26(12-9-23)34-27-13-10-24(18-30)25(17-27)19-31/h3-14,16-17H,15H2
InChIKeyQUEWELOUBOZLPU-UHFFFAOYSA-N
MW436.47 g/mol
LogP7.58
Rot. Bonds5

About 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile

4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 158070713) has the molecular formula C29H16N4O and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID158070713
Molecular FormulaC29H16N4O
Molecular Weight436.47 g/mol
Exact Mass436.13
IUPAC Name4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1ccc(Cc2ccc(-c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1[N+]#[C-]
InChIInChI=1S/C29H16N4O/c1-32-28-14-5-21(16-29(28)33-2)15-20-3-6-22(7-4-20)23-8-11-26(12-9-23)34-27-13-10-24(18-30)25(17-27)19-31/h3-14,16-17H,15H2
InChIKeyQUEWELOUBOZLPU-UHFFFAOYSA-N
XLogP7.58
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
CID 20750525
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-[4-[4-(fluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
CID 15667765
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 167577807
2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046
4-[4-bis[4-(3,4-dicyanophenoxy)phenyl]phosphorylphenoxy]benzene-1,2-dicarbonitrile
CID 138615858
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile
CID 161103659
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile (CID 158070713) is 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile is [C-]#[N+]c1ccc(Cc2ccc(-c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1[N+]#[C-].
What is the InChIKey of 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is QUEWELOUBOZLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N4O/c1-32-28-14-5-21(16-29(28)33-2)15-20-3-6-22(7-4-20)23-8-11-26(12-9-23)34-27-13-10-24(18-30)25(17-27)19-31/h3-14,16-17H,15H2.
What are the key properties of 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile?
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 436.47 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 158070713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).