4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid

C45H30O4 — CID 90463094

IUPAC4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
SMILESO=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)cc5)cc4)cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H30O4/c46-28-30-1-5-32(6-2-30)34-9-15-38(16-10-34)42-25-43(39-17-11-35(12-18-39)33-7-3-31(29-47)4-8-33)27-44(26-42)40-19-13-36(14-20-40)37-21-23-41(24-22-37)45(48)49/h1-29H,(H,48,49)
InChIKeyXHNUYWVQFIWLDF-UHFFFAOYSA-N
MW634.73 g/mol
LogP11.01
Rot. Bonds9

About 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid

4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid (PubChem CID 90463094) has the molecular formula C45H30O4 and a molecular weight of 634.73 g/mol. Its IUPAC name is 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
PubChem CID90463094
Molecular FormulaC45H30O4
Molecular Weight634.73 g/mol
Exact Mass634.21
IUPAC Name4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
SMILESO=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)cc5)cc4)cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H30O4/c46-28-30-1-5-32(6-2-30)34-9-15-38(16-10-34)42-25-43(39-17-11-35(12-18-39)33-7-3-31(29-47)4-8-33)27-44(26-42)40-19-13-36(14-20-40)37-21-23-41(24-22-37)45(48)49/h1-29H,(H,48,49)
InChIKeyXHNUYWVQFIWLDF-UHFFFAOYSA-N
XLogP11.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azanium 4-formylbenzoic acid
CID 21271797
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
4-formylbenzoic acid;methoxymethane
CID 145138975
3,5-bis(4-formylphenyl)benzaldehyde
CID 141451191
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
CID 87579958
3-fluoro-4-(4-formylphenyl)benzoic acid
CID 53225174
4-(4-formylphenyl)benzoyl chloride
CID 89223332
4-(4-ethenylphenyl)benzoic acid
CID 10955203
(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
CID 159902249
5-[4-(4-formylphenyl)phenyl]benzene-1,3-dicarbaldehyde
CID 146019858
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid (CID 90463094) is 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid is O=Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C=O)cc5)cc4)cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid?
The InChIKey is XHNUYWVQFIWLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O4/c46-28-30-1-5-32(6-2-30)34-9-15-38(16-10-34)42-25-43(39-17-11-35(12-18-39)33-7-3-31(29-47)4-8-33)27-44(26-42)40-19-13-36(14-20-40)37-21-23-41(24-22-37)45(48)49/h1-29H,(H,48,49).
What are the key properties of 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid?
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid has a molecular weight of 634.73 g/mol, XLogP of 11.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 90463094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).