difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane

C37H36B2F2N4O2 — CID 177457065

About difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane

difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane (PubChem CID 177457065) has the molecular formula C37H36B2F2N4O2 and a molecular weight of 628.34 g/mol. Its IUPAC name is difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane.

Molecular Properties

• Compound Name: difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
• PubChem CID: 177457065
• Molecular Formula: C37H36B2F2N4O2
• Molecular Weight: 628.34 g/mol
• Exact Mass: 628.30
• IUPAC Name: difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
• SMILES: CC1=CC(/C=C/c2ccncc2)=N/C1=C(/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1c(C)cc(/C=C\c2ccncc2)n1B(F)F
• InChI: InChI=1S/C37H36B2F2N4O2/c1-25-23-31(13-7-27-15-19-42-20-16-27)44-34(25)33(29-9-11-30(12-10-29)38-46-36(3,4)37(5,6)47-38)35-26(2)24-32(45(35)39(40)41)14-8-28-17-21-43-22-18-28/h7-24H,1-6H3/b13-7+,14-8-,34-33-
• InChIKey: YLRYLRYAKJITDB-LANBLONBSA-N
• XLogP: 7.70
• TPSA: 61.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.34
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane?

The IUPAC name of difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane (CID 177457065) is difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane.

What is the SMILES notation for difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane?

The canonical SMILES for difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane is CC1=CC(/C=C/c2ccncc2)=N/C1=C(/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1c(C)cc(/C=C\c2ccncc2)n1B(F)F.

What is the InChIKey of difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane?

The InChIKey is YLRYLRYAKJITDB-LANBLONBSA-N. The full InChI is InChI=1S/C37H36B2F2N4O2/c1-25-23-31(13-7-27-15-19-42-20-16-27)44-34(25)33(29-9-11-30(12-10-29)38-46-36(3,4)37(5,6)47-38)35-26(2)24-32(45(35)39(40)41)14-8-28-17-21-43-22-18-28/h7-24H,1-6H3/b13-7+,14-8-,34-33-.

What are the key properties of difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane?

difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane has a molecular weight of 628.34 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[3-methyl-2-[(Z)-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane is sourced from PubChem (CID 177457065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).