4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde

C57H65BF2N2O11 — CID 102416905

IUPAC4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde
SMILESCOCCOCCOCCOc1ccc(/C=C/C2=N/C(=C(/c3ccc(OCCCOc4ccc(C=O)cc4)cc3)c3c(C)cc(/C=C/c4ccc(OCCOCCOCCOC)cc4)n3B(F)F)C(C)=C2)cc1
InChIInChI=1S/C57H65BF2N2O11/c1-43-40-49(16-6-45-8-18-52(19-9-45)72-38-36-68-34-32-66-30-28-64-3)61-56(43)55(48-14-24-54(25-15-48)71-27-5-26-70-51-22-12-47(42-63)13-23-51)57-44(2)41-50(62(57)58(59)60)17-7-46-10-20-53(21-11-46)73-39-37-69-35-33-67-31-29-65-4/h6-25,40-42H,5,26-39H2,1-4H3/b16-6+,17-7+,56-55-
InChIKeyUGWQOUONZWCPRK-PSVDTMDKSA-N
MW1002.96 g/mol
LogP10.39
Rot. Bonds34

About 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde

4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde (PubChem CID 102416905) has the molecular formula C57H65BF2N2O11 and a molecular weight of 1002.96 g/mol. Its IUPAC name is 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde
PubChem CID102416905
Molecular FormulaC57H65BF2N2O11
Molecular Weight1002.96 g/mol
Exact Mass1002.46
IUPAC Name4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde
SMILESCOCCOCCOCCOc1ccc(/C=C/C2=N/C(=C(/c3ccc(OCCCOc4ccc(C=O)cc4)cc3)c3c(C)cc(/C=C/c4ccc(OCCOCCOCCOC)cc4)n3B(F)F)C(C)=C2)cc1
InChIInChI=1S/C57H65BF2N2O11/c1-43-40-49(16-6-45-8-18-52(19-9-45)72-38-36-68-34-32-66-30-28-64-3)61-56(43)55(48-14-24-54(25-15-48)71-27-5-26-70-51-22-12-47(42-63)13-23-51)57-44(2)41-50(62(57)58(59)60)17-7-46-10-20-53(21-11-46)73-39-37-69-35-33-67-31-29-65-4/h6-25,40-42H,5,26-39H2,1-4H3/b16-6+,17-7+,56-55-
InChIKeyUGWQOUONZWCPRK-PSVDTMDKSA-N
XLogP10.39
TPSA126.66 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.96
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde?
The IUPAC name of 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde (CID 102416905) is 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde?
The canonical SMILES for 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde is COCCOCCOCCOc1ccc(/C=C/C2=N/C(=C(/c3ccc(OCCCOc4ccc(C=O)cc4)cc3)c3c(C)cc(/C=C/c4ccc(OCCOCCOCCOC)cc4)n3B(F)F)C(C)=C2)cc1.
What is the InChIKey of 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde?
The InChIKey is UGWQOUONZWCPRK-PSVDTMDKSA-N. The full InChI is InChI=1S/C57H65BF2N2O11/c1-43-40-49(16-6-45-8-18-52(19-9-45)72-38-36-68-34-32-66-30-28-64-3)61-56(43)55(48-14-24-54(25-15-48)71-27-5-26-70-51-22-12-47(42-63)13-23-51)57-44(2)41-50(62(57)58(59)60)17-7-46-10-20-53(21-11-46)73-39-37-69-35-33-67-31-29-65-4/h6-25,40-42H,5,26-39H2,1-4H3/b16-6+,17-7+,56-55-.
What are the key properties of 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde?
4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde has a molecular weight of 1002.96 g/mol, XLogP of 10.39, 34 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(Z)-[1-difluoroboranyl-5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-yl]-[5-[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]methyl]phenoxy]propoxy]benzaldehyde is sourced from PubChem (CID 102416905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).