4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate

C48H36O6 — CID 139187345

IUPAC4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate
SMILESCCOC(C)=O.O=Cc1ccc(C(c2ccc(C=O)cc2)=c2c3ccccc3c(=C(c3ccc(C=O)cc3)c3ccc(C=O)cc3)c3ccccc23)cc1
InChIInChI=1S/C44H28O4.C4H8O2/c45-25-29-9-17-33(18-10-29)41(34-19-11-30(26-46)12-20-34)43-37-5-1-2-6-38(37)44(40-8-4-3-7-39(40)43)42(35-21-13-31(27-47)14-22-35)36-23-15-32(28-48)16-24-36;1-3-6-4(2)5/h1-28H;3H2,1-2H3
InChIKeyRYQNYYZYUVEATC-UHFFFAOYSA-N
MW708.81 g/mol
LogP8.31
Rot. Bonds9

About 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate

4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate (PubChem CID 139187345) has the molecular formula C48H36O6 and a molecular weight of 708.81 g/mol. Its IUPAC name is 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate.

Molecular Properties

Compound Name4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate
PubChem CID139187345
Molecular FormulaC48H36O6
Molecular Weight708.81 g/mol
Exact Mass708.25
IUPAC Name4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate
SMILESCCOC(C)=O.O=Cc1ccc(C(c2ccc(C=O)cc2)=c2c3ccccc3c(=C(c3ccc(C=O)cc3)c3ccc(C=O)cc3)c3ccccc23)cc1
InChIInChI=1S/C44H28O4.C4H8O2/c45-25-29-9-17-33(18-10-29)41(34-19-11-30(26-46)12-20-34)43-37-5-1-2-6-38(37)44(40-8-4-3-7-39(40)43)42(35-21-13-31(27-47)14-22-35)36-23-15-32(28-48)16-24-36;1-3-6-4(2)5/h1-28H;3H2,1-2H3
InChIKeyRYQNYYZYUVEATC-UHFFFAOYSA-N
XLogP8.31
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate?
The IUPAC name of 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate (CID 139187345) is 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate.
What is the SMILES notation for 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate?
The canonical SMILES for 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate is CCOC(C)=O.O=Cc1ccc(C(c2ccc(C=O)cc2)=c2c3ccccc3c(=C(c3ccc(C=O)cc3)c3ccc(C=O)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate?
The InChIKey is RYQNYYZYUVEATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O4.C4H8O2/c45-25-29-9-17-33(18-10-29)41(34-19-11-30(26-46)12-20-34)43-37-5-1-2-6-38(37)44(40-8-4-3-7-39(40)43)42(35-21-13-31(27-47)14-22-35)36-23-15-32(28-48)16-24-36;1-3-6-4(2)5/h1-28H;3H2,1-2H3.
What are the key properties of 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate?
4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate has a molecular weight of 708.81 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[10-[bis(4-formylphenyl)methylidene]anthracen-9-ylidene]-(4-formylphenyl)methyl]benzaldehyde;ethyl acetate is sourced from PubChem (CID 139187345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).