4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile

C68H44N6O9 — CID 101495436

IUPAC4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile
SMILESCOc1ccc(C(c2cc(C)c(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C#N)c(C#N)c5)cc3)C4=O)c(C)c2)c2cc(C)c(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C#N)c(C#N)c5)cc3)C4=O)c(C)c2)cc1
InChIInChI=1S/C68H44N6O9/c1-38-26-45(27-39(2)63(38)82-56-22-24-58-60(32-56)67(77)73(65(58)75)49-10-18-52(19-11-49)80-54-16-8-43(34-69)47(30-54)36-71)62(42-6-14-51(79-5)15-7-42)46-28-40(3)64(41(4)29-46)83-57-23-25-59-61(33-57)68(78)74(66(59)76)50-12-20-53(21-13-50)81-55-17-9-44(35-70)48(31-55)37-72/h6-33,62H,1-5H3
InChIKeyODCCJCHGVXKHFW-UHFFFAOYSA-N
MW1089.13 g/mol
LogP14.37
Rot. Bonds14

About 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile

4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 101495436) has the molecular formula C68H44N6O9 and a molecular weight of 1089.13 g/mol. Its IUPAC name is 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID101495436
Molecular FormulaC68H44N6O9
Molecular Weight1089.13 g/mol
Exact Mass1088.32
IUPAC Name4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile
SMILESCOc1ccc(C(c2cc(C)c(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C#N)c(C#N)c5)cc3)C4=O)c(C)c2)c2cc(C)c(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C#N)c(C#N)c5)cc3)C4=O)c(C)c2)cc1
InChIInChI=1S/C68H44N6O9/c1-38-26-45(27-39(2)63(38)82-56-22-24-58-60(32-56)67(77)73(65(58)75)49-10-18-52(19-11-49)80-54-16-8-43(34-69)47(30-54)36-71)62(42-6-14-51(79-5)15-7-42)46-28-40(3)64(41(4)29-46)83-57-23-25-59-61(33-57)68(78)74(66(59)76)50-12-20-53(21-13-50)81-55-17-9-44(35-70)48(31-55)37-72/h6-33,62H,1-5H3
InChIKeyODCCJCHGVXKHFW-UHFFFAOYSA-N
XLogP14.37
TPSA216.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.13
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
CID 71379490
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266
2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione
CID 170205146
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 139067374
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
4-[4-[4-(3,4-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile
CID 175647490
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile (CID 101495436) is 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile is COc1ccc(C(c2cc(C)c(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C#N)c(C#N)c5)cc3)C4=O)c(C)c2)c2cc(C)c(Oc3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C#N)c(C#N)c5)cc3)C4=O)c(C)c2)cc1.
What is the InChIKey of 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is ODCCJCHGVXKHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N6O9/c1-38-26-45(27-39(2)63(38)82-56-22-24-58-60(32-56)67(77)73(65(58)75)49-10-18-52(19-11-49)80-54-16-8-43(34-69)47(30-54)36-71)62(42-6-14-51(79-5)15-7-42)46-28-40(3)64(41(4)29-46)83-57-23-25-59-61(33-57)68(78)74(66(59)76)50-12-20-53(21-13-50)81-55-17-9-44(35-70)48(31-55)37-72/h6-33,62H,1-5H3.
What are the key properties of 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile?
4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 1089.13 g/mol, XLogP of 14.37, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 101495436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).