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

C32H22BF5N2O2S2 — CID 139258911

IUPACdifluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1ccc(/C=C/c2cc3c(s2)=C/C(=C(/c2cc4sc(/C=C/c5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
InChIInChI=1S/C32H22BF5N2O2S2/c1-41-21-9-3-19(4-10-21)7-13-23-15-25-29(43-23)17-26(39-25)31(32(34,35)36)28-18-30-27(40(28)33(37)38)16-24(44-30)14-8-20-5-11-22(42-2)12-6-20/h3-18H,1-2H3/b13-7+,14-8+,31-26+
InChIKeyMGFKPAOAMJKOSM-WJUHMEDOSA-N
MW636.48 g/mol
LogP8.28
Rot. Bonds8

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

difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139258911) has the molecular formula C32H22BF5N2O2S2 and a molecular weight of 636.48 g/mol. Its IUPAC name is difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

Compound Namedifluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
PubChem CID139258911
Molecular FormulaC32H22BF5N2O2S2
Molecular Weight636.48 g/mol
Exact Mass636.11
IUPAC Namedifluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1ccc(/C=C/c2cc3c(s2)=C/C(=C(/c2cc4sc(/C=C/c5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
InChIInChI=1S/C32H22BF5N2O2S2/c1-41-21-9-3-19(4-10-21)7-13-23-15-25-29(43-23)17-26(39-25)31(32(34,35)36)28-18-30-27(40(28)33(37)38)16-24(44-30)14-8-20-5-11-22(42-2)12-6-20/h3-18H,1-2H3/b13-7+,14-8+,31-26+
InChIKeyMGFKPAOAMJKOSM-WJUHMEDOSA-N
XLogP8.28
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.48
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The IUPAC name of difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 139258911) is difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]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-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The canonical SMILES for difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is COc1ccc(/C=C/c2cc3c(s2)=C/C(=C(/c2cc4sc(/C=C/c5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1.
What is the InChIKey of difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The InChIKey is MGFKPAOAMJKOSM-WJUHMEDOSA-N. The full InChI is InChI=1S/C32H22BF5N2O2S2/c1-41-21-9-3-19(4-10-21)7-13-23-15-25-29(43-23)17-26(39-25)31(32(34,35)36)28-18-30-27(40(28)33(37)38)16-24(44-30)14-8-20-5-11-22(42-2)12-6-20/h3-18H,1-2H3/b13-7+,14-8+,31-26+.
What are the key properties of difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 636.48 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139258911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).