[3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane

C28H16BBr2F5N2O2S2 — CID 102491910

IUPAC[3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane
SMILESCOc1ccc(-c2sc3c(c2Br)=N/C(=C(\c2cc4sc(-c5ccc(OC)cc5)c(Br)c4n2B(F)F)C(F)(F)F)C=3)cc1
InChIInChI=1S/C28H16BBr2F5N2O2S2/c1-39-15-7-3-13(4-8-15)26-22(30)24-19(41-26)11-17(37-24)21(28(32,33)34)18-12-20-25(38(18)29(35)36)23(31)27(42-20)14-5-9-16(40-2)10-6-14/h3-12H,1-2H3/b21-17+
InChIKeyINJOOSHDLRHCAH-HEHNFIMWSA-N
MW742.19 g/mol
LogP8.80
Rot. Bonds6

About [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane

[3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane (PubChem CID 102491910) has the molecular formula C28H16BBr2F5N2O2S2 and a molecular weight of 742.19 g/mol. Its IUPAC name is [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane.

Molecular Properties

Compound Name[3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane
PubChem CID102491910
Molecular FormulaC28H16BBr2F5N2O2S2
Molecular Weight742.19 g/mol
Exact Mass739.90
IUPAC Name[3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane
SMILESCOc1ccc(-c2sc3c(c2Br)=N/C(=C(\c2cc4sc(-c5ccc(OC)cc5)c(Br)c4n2B(F)F)C(F)(F)F)C=3)cc1
InChIInChI=1S/C28H16BBr2F5N2O2S2/c1-39-15-7-3-13(4-8-15)26-22(30)24-19(41-26)11-17(37-24)21(28(32,33)34)18-12-20-25(38(18)29(35)36)23(31)27(42-20)14-5-9-16(40-2)10-6-14/h3-12H,1-2H3/b21-17+
InChIKeyINJOOSHDLRHCAH-HEHNFIMWSA-N
XLogP8.80
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.19
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane?
The IUPAC name of [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane (CID 102491910) is [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane.
What is the SMILES notation for [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane?
The canonical SMILES for [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane is COc1ccc(-c2sc3c(c2Br)=N/C(=C(\c2cc4sc(-c5ccc(OC)cc5)c(Br)c4n2B(F)F)C(F)(F)F)C=3)cc1.
What is the InChIKey of [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane?
The InChIKey is INJOOSHDLRHCAH-HEHNFIMWSA-N. The full InChI is InChI=1S/C28H16BBr2F5N2O2S2/c1-39-15-7-3-13(4-8-15)26-22(30)24-19(41-26)11-17(37-24)21(28(32,33)34)18-12-20-25(38(18)29(35)36)23(31)27(42-20)14-5-9-16(40-2)10-6-14/h3-12H,1-2H3/b21-17+.
What are the key properties of [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane?
[3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane has a molecular weight of 742.19 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[(1E)-1-[3-bromo-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]-2,2,2-trifluoroethyl]-2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-4-yl]-difluoroborane is sourced from PubChem (CID 102491910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).