4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde

C61H44O4 — CID 59789089

IUPAC4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde
SMILESCC(=O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(C(C)=O)cc3)c(-c3ccccc3-c3ccc(C(C)=O)cc3)cc2-c2ccccc2-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C61H44O4/c1-39(63)43-24-30-47(31-25-43)51-13-5-9-17-55(51)59-37-61(57-19-11-7-15-53(57)49-34-28-45(29-35-49)41(3)65)60(56-18-10-6-14-52(56)48-32-26-44(27-33-48)40(2)64)36-58(59)54-16-8-4-12-50(54)46-22-20-42(38-62)21-23-46/h4-38H,1-3H3
InChIKeyDQHQESAKJGPPHZ-UHFFFAOYSA-N
MW841.02 g/mol
LogP15.44
Rot. Bonds12

About 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde

4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde (PubChem CID 59789089) has the molecular formula C61H44O4 and a molecular weight of 841.02 g/mol. Its IUPAC name is 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde
PubChem CID59789089
Molecular FormulaC61H44O4
Molecular Weight841.02 g/mol
Exact Mass840.32
IUPAC Name4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde
SMILESCC(=O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(C(C)=O)cc3)c(-c3ccccc3-c3ccc(C(C)=O)cc3)cc2-c2ccccc2-c2ccc(C=O)cc2)cc1
InChIInChI=1S/C61H44O4/c1-39(63)43-24-30-47(31-25-43)51-13-5-9-17-55(51)59-37-61(57-19-11-7-15-53(57)49-34-28-45(29-35-49)41(3)65)60(56-18-10-6-14-52(56)48-32-26-44(27-33-48)40(2)64)36-58(59)54-16-8-4-12-50(54)46-22-20-42(38-62)21-23-46/h4-38H,1-3H3
InChIKeyDQHQESAKJGPPHZ-UHFFFAOYSA-N
XLogP15.44
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde?
The IUPAC name of 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde (CID 59789089) is 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde.
What is the SMILES notation for 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde?
The canonical SMILES for 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde is CC(=O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(C(C)=O)cc3)c(-c3ccccc3-c3ccc(C(C)=O)cc3)cc2-c2ccccc2-c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde?
The InChIKey is DQHQESAKJGPPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44O4/c1-39(63)43-24-30-47(31-25-43)51-13-5-9-17-55(51)59-37-61(57-19-11-7-15-53(57)49-34-28-45(29-35-49)41(3)65)60(56-18-10-6-14-52(56)48-32-26-44(27-33-48)40(2)64)36-58(59)54-16-8-4-12-50(54)46-22-20-42(38-62)21-23-46/h4-38H,1-3H3.
What are the key properties of 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde?
4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde has a molecular weight of 841.02 g/mol, XLogP of 15.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4,5-tris[2-(4-acetylphenyl)phenyl]phenyl]phenyl]benzaldehyde is sourced from PubChem (CID 59789089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).