difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane

C28H23BF2N2O2S — CID 89433989

IUPACdifluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
SMILESCOc1ccccc1C1=N/C(=C(/c2ccc(C)s2)c2ccc(-c3ccccc3OC)n2B(F)F)C=C1
InChIInChI=1S/C28H23BF2N2O2S/c1-18-12-17-27(36-18)28(22-14-13-21(32-22)19-8-4-6-10-25(19)34-2)24-16-15-23(33(24)29(30)31)20-9-5-7-11-26(20)35-3/h4-17H,1-3H3/b28-22+
InChIKeyIHINJMKBZBSVAT-XAYXJRQQSA-N
MW500.38 g/mol
LogP7.13
Rot. Bonds7

About difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane

difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane (PubChem CID 89433989) has the molecular formula C28H23BF2N2O2S and a molecular weight of 500.38 g/mol. Its IUPAC name is difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane.

Molecular Properties

Compound Namedifluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
PubChem CID89433989
Molecular FormulaC28H23BF2N2O2S
Molecular Weight500.38 g/mol
Exact Mass500.15
IUPAC Namedifluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
SMILESCOc1ccccc1C1=N/C(=C(/c2ccc(C)s2)c2ccc(-c3ccccc3OC)n2B(F)F)C=C1
InChIInChI=1S/C28H23BF2N2O2S/c1-18-12-17-27(36-18)28(22-14-13-21(32-22)19-8-4-6-10-25(19)34-2)24-16-15-23(33(24)29(30)31)20-9-5-7-11-26(20)35-3/h4-17H,1-3H3/b28-22+
InChIKeyIHINJMKBZBSVAT-XAYXJRQQSA-N
XLogP7.13
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane?
The IUPAC name of difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane (CID 89433989) is difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane.
What is the SMILES notation for difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane?
The canonical SMILES for difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane is COc1ccccc1C1=N/C(=C(/c2ccc(C)s2)c2ccc(-c3ccccc3OC)n2B(F)F)C=C1.
What is the InChIKey of difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane?
The InChIKey is IHINJMKBZBSVAT-XAYXJRQQSA-N. The full InChI is InChI=1S/C28H23BF2N2O2S/c1-18-12-17-27(36-18)28(22-14-13-21(32-22)19-8-4-6-10-25(19)34-2)24-16-15-23(33(24)29(30)31)20-9-5-7-11-26(20)35-3/h4-17H,1-3H3/b28-22+.
What are the key properties of difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane?
difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane has a molecular weight of 500.38 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane is sourced from PubChem (CID 89433989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).