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

C107H147NO5 — CID 16663370

About 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

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 (PubChem CID 16663370) has the molecular formula C107H147NO5 and a molecular weight of 1527.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 16663370
• Molecular Formula: C107H147NO5
• Molecular Weight: 1527.35 g/mol
• Exact Mass: 1526.13
• IUPAC Name: 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
• SMILES: CCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3cc(C)cc(C)c3)cc(/C=C/c3cc(C=O)cc(/C=C/c4cc(/C=C/c5ccc(N(C)C)cc5)cc(/C=C/c5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)c4)c3)c2)cc1
• InChI: InChI=1S/C107H147NO5/c1-9-13-17-21-25-29-33-37-41-45-69-110-104-67-63-91(64-68-104)50-52-94-76-95(54-53-92-74-88(5)73-89(6)75-92)80-96(78-94)55-57-99-82-100(84-102(83-99)87-109)58-56-97-77-93(51-49-90-61-65-103(66-62-90)108(7)8)79-98(81-97)59-60-101-85-105(111-70-46-42-38-34-30-26-22-18-14-10-2)107(113-72-48-44-40-36-32-28-24-20-16-12-4)106(86-101)112-71-47-43-39-35-31-27-23-19-15-11-3/h49-68,73-87H,9-48,69-72H2,1-8H3/b51-49+,52-50+,54-53+,57-55+,58-56+,60-59+
• InChIKey: IRSXLAGVXKVCOC-UCAXQVGDSA-N
• XLogP: 32.40
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.35
LogP ≤ 5	32.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3cc(C)cc(C)c3)cc(/C=C/c3cc(C=O)cc(/C=C/c4cc(/C=C/c5ccc(N(C)C)cc5)cc(/C=C/c5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)c4)c3)c2)cc1.

What is the InChIKey of 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?

The InChIKey is IRSXLAGVXKVCOC-UCAXQVGDSA-N. The full InChI is InChI=1S/C107H147NO5/c1-9-13-17-21-25-29-33-37-41-45-69-110-104-67-63-91(64-68-104)50-52-94-76-95(54-53-92-74-88(5)73-89(6)75-92)80-96(78-94)55-57-99-82-100(84-102(83-99)87-109)58-56-97-77-93(51-49-90-61-65-103(66-62-90)108(7)8)79-98(81-97)59-60-101-85-105(111-70-46-42-38-34-30-26-22-18-14-10-2)107(113-72-48-44-40-36-32-28-24-20-16-12-4)106(86-101)112-71-47-43-39-35-31-27-23-19-15-11-3/h49-68,73-87H,9-48,69-72H2,1-8H3/b51-49+,52-50+,54-53+,57-55+,58-56+,60-59+.

What are the key properties of 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?

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 has a molecular weight of 1527.35 g/mol, XLogP of 32.40, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 16663370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).