3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde

C103H138O5 — CID 11094483

IUPAC3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(/C=C/c3cc(C=O)cc(/C=C/c4cc(/C=C/c5ccc(OCCCCCCCCCCCC)cc5)cc(/C=C/c5ccc(OCCCCCCCCCCCC)cc5)c4)c3)c2)cc1
InChIInChI=1S/C103H138O5/c1-5-9-13-17-21-25-29-33-37-41-73-105-100-65-57-87(58-66-100)45-49-91-77-92(50-46-88-59-67-101(68-60-88)106-74-42-38-34-30-26-22-18-14-10-6-2)80-95(79-91)53-55-97-83-98(85-99(84-97)86-104)56-54-96-81-93(51-47-89-61-69-102(70-62-89)107-75-43-39-35-31-27-23-19-15-11-7-3)78-94(82-96)52-48-90-63-71-103(72-64-90)108-76-44-40-36-32-28-24-20-16-12-8-4/h45-72,77-86H,5-44,73-76H2,1-4H3/b49-45+,50-46+,51-47+,52-48+,55-53+,56-54+
InChIKeyNSUUMRYULVVGNA-HTSDILOGSA-N
MW1456.23 g/mol
LogP31.72
Rot. Bonds61

About 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde

3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde (PubChem CID 11094483) has the molecular formula C103H138O5 and a molecular weight of 1456.23 g/mol. Its IUPAC name is 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
PubChem CID11094483
Molecular FormulaC103H138O5
Molecular Weight1456.23 g/mol
Exact Mass1455.05
IUPAC Name3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(/C=C/c3cc(C=O)cc(/C=C/c4cc(/C=C/c5ccc(OCCCCCCCCCCCC)cc5)cc(/C=C/c5ccc(OCCCCCCCCCCCC)cc5)c4)c3)c2)cc1
InChIInChI=1S/C103H138O5/c1-5-9-13-17-21-25-29-33-37-41-73-105-100-65-57-87(58-66-100)45-49-91-77-92(50-46-88-59-67-101(68-60-88)106-74-42-38-34-30-26-22-18-14-10-6-2)80-95(79-91)53-55-97-83-98(85-99(84-97)86-104)56-54-96-81-93(51-47-89-61-69-102(70-62-89)107-75-43-39-35-31-27-23-19-15-11-7-3)78-94(82-96)52-48-90-63-71-103(72-64-90)108-76-44-40-36-32-28-24-20-16-12-8-4/h45-72,77-86H,5-44,73-76H2,1-4H3/b49-45+,50-46+,51-47+,52-48+,55-53+,56-54+
InChIKeyNSUUMRYULVVGNA-HTSDILOGSA-N
XLogP31.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds61
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001456.23
LogP ≤ 531.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098
ethanol;4-octadecoxybenzaldehyde
CID 158692714
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
3,5-didodecoxybenzaldehyde
CID 23127431
3-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-5-[(E)-2-[3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-5-[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 16663370
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde?
The IUPAC name of 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde (CID 11094483) is 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde?
The canonical SMILES for 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde is CCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(/C=C/c3cc(C=O)cc(/C=C/c4cc(/C=C/c5ccc(OCCCCCCCCCCCC)cc5)cc(/C=C/c5ccc(OCCCCCCCCCCCC)cc5)c4)c3)c2)cc1.
What is the InChIKey of 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde?
The InChIKey is NSUUMRYULVVGNA-HTSDILOGSA-N. The full InChI is InChI=1S/C103H138O5/c1-5-9-13-17-21-25-29-33-37-41-73-105-100-65-57-87(58-66-100)45-49-91-77-92(50-46-88-59-67-101(68-60-88)106-74-42-38-34-30-26-22-18-14-10-6-2)80-95(79-91)53-55-97-83-98(85-99(84-97)86-104)56-54-96-81-93(51-47-89-61-69-102(70-62-89)107-75-43-39-35-31-27-23-19-15-11-7-3)78-94(82-96)52-48-90-63-71-103(72-64-90)108-76-44-40-36-32-28-24-20-16-12-8-4/h45-72,77-86H,5-44,73-76H2,1-4H3/b49-45+,50-46+,51-47+,52-48+,55-53+,56-54+.
What are the key properties of 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde?
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde has a molecular weight of 1456.23 g/mol, XLogP of 31.72, 61 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 11094483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).