difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane

C42H33BF2N2O — CID 145222970

About difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane

difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane (PubChem CID 145222970) has the molecular formula C42H33BF2N2O and a molecular weight of 630.55 g/mol. Its IUPAC name is difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane.

Molecular Properties

• Compound Name: difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane
• PubChem CID: 145222970
• Molecular Formula: C42H33BF2N2O
• Molecular Weight: 630.55 g/mol
• Exact Mass: 630.27
• IUPAC Name: difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane
• SMILES: COc1ccc(/C(=C2/N=C(c3ccccc3)C=C2c2ccc(C)cc2)c2c(-c3ccccc3)cc(-c3ccc(C)cc3)n2B(F)F)cc1
• InChI: InChI=1S/C42H33BF2N2O/c1-28-14-18-31(19-15-28)36-26-38(32-12-8-5-9-13-32)46-41(36)40(34-22-24-35(48-3)25-23-34)42-37(30-10-6-4-7-11-30)27-39(47(42)43(44)45)33-20-16-29(2)17-21-33/h4-27H,1-3H3/b41-40-
• InChIKey: YVFYZGAUNFOMOK-NSJNLYRLSA-N
• XLogP: 10.57
• TPSA: 26.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.55
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane?

The IUPAC name of difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane (CID 145222970) is difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane.

What is the SMILES notation for difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane?

The canonical SMILES for difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane is COc1ccc(/C(=C2/N=C(c3ccccc3)C=C2c2ccc(C)cc2)c2c(-c3ccccc3)cc(-c3ccc(C)cc3)n2B(F)F)cc1.

What is the InChIKey of difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane?

The InChIKey is YVFYZGAUNFOMOK-NSJNLYRLSA-N. The full InChI is InChI=1S/C42H33BF2N2O/c1-28-14-18-31(19-15-28)36-26-38(32-12-8-5-9-13-32)46-41(36)40(34-22-24-35(48-3)25-23-34)42-37(30-10-6-4-7-11-30)27-39(47(42)43(44)45)33-20-16-29(2)17-21-33/h4-27H,1-3H3/b41-40-.

What are the key properties of difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane?

difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane has a molecular weight of 630.55 g/mol, XLogP of 10.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane is sourced from PubChem (CID 145222970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).