3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde

C75H94O5 — CID 87321232

IUPAC3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
SMILESCCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc(C=O)cc(-c4cc(-c5ccc(OCC(CC)CCCC)cc5)cc(-c5ccc(OCC(CC)CCCC)cc5)c4)c3)c2)cc1
InChIInChI=1S/C75H94O5/c1-9-17-21-55(13-5)51-77-72-33-25-60(26-34-72)66-44-67(61-27-35-73(36-28-61)78-52-56(14-6)22-18-10-2)47-70(46-66)64-41-59(50-76)42-65(43-64)71-48-68(62-29-37-74(38-30-62)79-53-57(15-7)23-19-11-3)45-69(49-71)63-31-39-75(40-32-63)80-54-58(16-8)24-20-12-4/h25-50,55-58H,9-24,51-54H2,1-8H3
InChIKeyUIOJTEBGJFSTLZ-UHFFFAOYSA-N
MW1075.57 g/mol
LogP21.88
Rot. Bonds35

About 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde

3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde (PubChem CID 87321232) has the molecular formula C75H94O5 and a molecular weight of 1075.57 g/mol. Its IUPAC name is 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde.

Molecular Properties

Compound Name3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
PubChem CID87321232
Molecular FormulaC75H94O5
Molecular Weight1075.57 g/mol
Exact Mass1074.71
IUPAC Name3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
SMILESCCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc(C=O)cc(-c4cc(-c5ccc(OCC(CC)CCCC)cc5)cc(-c5ccc(OCC(CC)CCCC)cc5)c4)c3)c2)cc1
InChIInChI=1S/C75H94O5/c1-9-17-21-55(13-5)51-77-72-33-25-60(26-34-72)66-44-67(61-27-35-73(36-28-61)78-52-56(14-6)22-18-10-2)47-70(46-66)64-41-59(50-76)42-65(43-64)71-48-68(62-29-37-74(38-30-62)79-53-57(15-7)23-19-11-3)45-69(49-71)63-31-39-75(40-32-63)80-54-58(16-8)24-20-12-4/h25-50,55-58H,9-24,51-54H2,1-8H3
InChIKeyUIOJTEBGJFSTLZ-UHFFFAOYSA-N
XLogP21.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.57
LogP ≤ 521.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-5-[3-[4-(2-ethylbutoxy)phenyl]-5-[4-(2-ethylhexoxy)phenyl]phenyl]phenyl]-7-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-5-[3-[4-(2-ethylhexoxy)phenyl]-5-[4-(2-ethylpentoxy)phenyl]phenyl]phenyl]-9H-fluorene
CID 88938245
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
1-(2-ethylhexoxy)-4-(2-methoxyethenyl)benzene
CID 91115860
2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene
CID 58012931
4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline
CID 175023471
6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 22363294
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde?
The IUPAC name of 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde (CID 87321232) is 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde.
What is the SMILES notation for 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde?
The canonical SMILES for 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde is CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc(C=O)cc(-c4cc(-c5ccc(OCC(CC)CCCC)cc5)cc(-c5ccc(OCC(CC)CCCC)cc5)c4)c3)c2)cc1.
What is the InChIKey of 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde?
The InChIKey is UIOJTEBGJFSTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H94O5/c1-9-17-21-55(13-5)51-77-72-33-25-60(26-34-72)66-44-67(61-27-35-73(36-28-61)78-52-56(14-6)22-18-10-2)47-70(46-66)64-41-59(50-76)42-65(43-64)71-48-68(62-29-37-74(38-30-62)79-53-57(15-7)23-19-11-3)45-69(49-71)63-31-39-75(40-32-63)80-54-58(16-8)24-20-12-4/h25-50,55-58H,9-24,51-54H2,1-8H3.
What are the key properties of 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde?
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde has a molecular weight of 1075.57 g/mol, XLogP of 21.88, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde is sourced from PubChem (CID 87321232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).