4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline

C52H51BF2N4O4 — CID 139255100

About 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline

4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline (PubChem CID 139255100) has the molecular formula C52H51BF2N4O4 and a molecular weight of 844.81 g/mol. Its IUPAC name is 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline
• PubChem CID: 139255100
• Molecular Formula: C52H51BF2N4O4
• Molecular Weight: 844.81 g/mol
• Exact Mass: 844.40
• IUPAC Name: 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline
• SMILES: C#CCN(CC#C)c1ccc(/C=C/C2=N/C(=C(/c3ccc(OCCOCCOCCOC)cc3)c3c(C)cc(/C=C/c4ccc(N(CC#C)CC#C)cc4)n3B(F)F)C(C)=C2)cc1
• InChI: InChI=1S/C52H51BF2N4O4/c1-8-28-57(29-9-2)46-21-13-42(14-22-46)12-20-45-38-40(5)51(56-45)50(44-18-26-49(27-19-44)63-37-36-62-35-34-61-33-32-60-7)52-41(6)39-48(59(52)53(54)55)25-17-43-15-23-47(24-16-43)58(30-10-3)31-11-4/h1-4,12-27,38-39H,28-37H2,5-7H3/b20-12+,25-17+,51-50-
• InChIKey: XTXPUBWJOFBIDZ-UBBUGUINSA-N
• XLogP: 8.82
• TPSA: 60.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.81
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline?

The IUPAC name of 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline (CID 139255100) is 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline.

What is the SMILES notation for 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline?

The canonical SMILES for 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline is C#CCN(CC#C)c1ccc(/C=C/C2=N/C(=C(/c3ccc(OCCOCCOCCOC)cc3)c3c(C)cc(/C=C/c4ccc(N(CC#C)CC#C)cc4)n3B(F)F)C(C)=C2)cc1.

What is the InChIKey of 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline?

The InChIKey is XTXPUBWJOFBIDZ-UBBUGUINSA-N. The full InChI is InChI=1S/C52H51BF2N4O4/c1-8-28-57(29-9-2)46-21-13-42(14-22-46)12-20-45-38-40(5)51(56-45)50(44-18-26-49(27-19-44)63-37-36-62-35-34-61-33-32-60-7)52-41(6)39-48(59(52)53(54)55)25-17-43-15-23-47(24-16-43)58(30-10-3)31-11-4/h1-4,12-27,38-39H,28-37H2,5-7H3/b20-12+,25-17+,51-50-.

What are the key properties of 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline?

4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline has a molecular weight of 844.81 g/mol, XLogP of 8.82, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[5-[(Z)-[5-[(E)-2-[4-[bis(prop-2-ynyl)amino]phenyl]ethenyl]-3-methylpyrrol-2-ylidene]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-1-difluoroboranyl-4-methylpyrrol-2-yl]ethenyl]-N,N-bis(prop-2-ynyl)aniline is sourced from PubChem (CID 139255100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).