difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane

C30H18BF5N2S2 — CID 139258902

IUPACdifluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESFB(F)n1c(/C(=C2/C=c3sc(/C=C/c4ccccc4)cc3=N2)C(F)(F)F)cc2sc(/C=C/c3ccccc3)cc21
InChIInChI=1S/C30H18BF5N2S2/c32-30(33,34)29(24-17-27-23(37-24)15-21(39-27)13-11-19-7-3-1-4-8-19)26-18-28-25(38(26)31(35)36)16-22(40-28)14-12-20-9-5-2-6-10-20/h1-18H/b13-11+,14-12+,29-24+
InChIKeyYYPFKJBWAVCPAF-VTEKGFFYSA-N
MW576.42 g/mol
LogP8.26
Rot. Bonds6

About difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane

difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139258902) has the molecular formula C30H18BF5N2S2 and a molecular weight of 576.42 g/mol. Its IUPAC name is difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

Compound Namedifluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
PubChem CID139258902
Molecular FormulaC30H18BF5N2S2
Molecular Weight576.42 g/mol
Exact Mass576.09
IUPAC Namedifluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESFB(F)n1c(/C(=C2/C=c3sc(/C=C/c4ccccc4)cc3=N2)C(F)(F)F)cc2sc(/C=C/c3ccccc3)cc21
InChIInChI=1S/C30H18BF5N2S2/c32-30(33,34)29(24-17-27-23(37-24)15-21(39-27)13-11-19-7-3-1-4-8-19)26-18-28-25(38(26)31(35)36)16-22(40-28)14-12-20-9-5-2-6-10-20/h1-18H/b13-11+,14-12+,29-24+
InChIKeyYYPFKJBWAVCPAF-VTEKGFFYSA-N
XLogP8.26
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.42
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The IUPAC name of difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 139258902) is difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane.
What is the SMILES notation for difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The canonical SMILES for difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is FB(F)n1c(/C(=C2/C=c3sc(/C=C/c4ccccc4)cc3=N2)C(F)(F)F)cc2sc(/C=C/c3ccccc3)cc21.
What is the InChIKey of difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The InChIKey is YYPFKJBWAVCPAF-VTEKGFFYSA-N. The full InChI is InChI=1S/C30H18BF5N2S2/c32-30(33,34)29(24-17-27-23(37-24)15-21(39-27)13-11-19-7-3-1-4-8-19)26-18-28-25(38(26)31(35)36)16-22(40-28)14-12-20-9-5-2-6-10-20/h1-18H/b13-11+,14-12+,29-24+.
What are the key properties of difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 576.42 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-[(E)-2-phenylethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-phenylethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139258902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).