5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde

C58H36O8 — CID 166638041

IUPAC5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C=O)cc(-c2ccc(C(=C(c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)cc2)c1
InChIInChI=1S/C58H36O8/c59-29-37-17-38(30-60)22-53(21-37)45-1-9-49(10-2-45)57(50-11-3-46(4-12-50)54-23-39(31-61)18-40(24-54)32-62)58(51-13-5-47(6-14-51)55-25-41(33-63)19-42(26-55)34-64)52-15-7-48(8-16-52)56-27-43(35-65)20-44(28-56)36-66/h1-36H
InChIKeyZWBOLASMDJUAGB-UHFFFAOYSA-N
MW860.92 g/mol
LogP11.86
Rot. Bonds16

About 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde

5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde (PubChem CID 166638041) has the molecular formula C58H36O8 and a molecular weight of 860.92 g/mol. Its IUPAC name is 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde
PubChem CID166638041
Molecular FormulaC58H36O8
Molecular Weight860.92 g/mol
Exact Mass860.24
IUPAC Name5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C=O)cc(-c2ccc(C(=C(c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)cc2)c1
InChIInChI=1S/C58H36O8/c59-29-37-17-38(30-60)22-53(21-37)45-1-9-49(10-2-45)57(50-11-3-46(4-12-50)54-23-39(31-61)18-40(24-54)32-62)58(51-13-5-47(6-14-51)55-25-41(33-63)19-42(26-55)34-64)52-15-7-48(8-16-52)56-27-43(35-65)20-44(28-56)36-66/h1-36H
InChIKeyZWBOLASMDJUAGB-UHFFFAOYSA-N
XLogP11.86
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.92
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde (CID 166638041) is 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde is O=Cc1cc(C=O)cc(-c2ccc(C(=C(c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)c3ccc(-c4cc(C=O)cc(C=O)c4)cc3)cc2)c1.
What is the InChIKey of 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde?
The InChIKey is ZWBOLASMDJUAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36O8/c59-29-37-17-38(30-60)22-53(21-37)45-1-9-49(10-2-45)57(50-11-3-46(4-12-50)54-23-39(31-61)18-40(24-54)32-62)58(51-13-5-47(6-14-51)55-25-41(33-63)19-42(26-55)34-64)52-15-7-48(8-16-52)56-27-43(35-65)20-44(28-56)36-66/h1-36H.
What are the key properties of 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde?
5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde has a molecular weight of 860.92 g/mol, XLogP of 11.86, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,2,2-tris[4-(3,5-diformylphenyl)phenyl]ethenyl]phenyl]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 166638041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).