octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate

C128H90O37 — CID 173440515

IUPACoctakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate
SMILESO.O.O.O.O.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1
InChIInChI=1S/8C16H10O4.5H2O/c8*17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18;;;;;/h8*1-10H;5*1H2
InChIKeyCICCHSCDUYZADI-UHFFFAOYSA-N
MW2220.09 g/mol
LogP12.81
Rot. Bonds40

About octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate

octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate (PubChem CID 173440515) has the molecular formula C128H90O37 and a molecular weight of 2220.09 g/mol. Its IUPAC name is octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate.

Molecular Properties

Compound Nameoctakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate
PubChem CID173440515
Molecular FormulaC128H90O37
Molecular Weight2220.09 g/mol
Exact Mass2218.52
IUPAC Nameoctakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate
SMILESO.O.O.O.O.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1
InChIInChI=1S/8C16H10O4.5H2O/c8*17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18;;;;;/h8*1-10H;5*1H2
InChIKeyCICCHSCDUYZADI-UHFFFAOYSA-N
XLogP12.81
TPSA703.74 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002220.09
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate?
The IUPAC name of octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate (CID 173440515) is octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate.
What is the SMILES notation for octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate?
The canonical SMILES for octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate is O.O.O.O.O.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.O=CC(=O)c1ccc(-c2ccc(C(=O)C=O)cc2)cc1.
What is the InChIKey of octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate?
The InChIKey is CICCHSCDUYZADI-UHFFFAOYSA-N. The full InChI is InChI=1S/8C16H10O4.5H2O/c8*17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18;;;;;/h8*1-10H;5*1H2.
What are the key properties of octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate?
octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate has a molecular weight of 2220.09 g/mol, XLogP of 12.81, 40 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate is sourced from PubChem (CID 173440515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).