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

C28H18BF5N2O4S2 — CID 139258909

IUPACdifluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1ccc(Oc2cc3c(s2)=C/C(=C(/c2cc4sc(Oc5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
InChIInChI=1S/C28H18BF5N2O4S2/c1-37-15-3-7-17(8-4-15)39-25-12-19-23(41-25)11-20(35-19)27(28(30,31)32)22-13-24-21(36(22)29(33)34)14-26(42-24)40-18-9-5-16(38-2)6-10-18/h3-14H,1-2H3/b27-20+
InChIKeyAHMFTIYOAYSMDY-NHFJDJAPSA-N
MW616.40 g/mol
LogP7.53
Rot. Bonds8

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

difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139258909) has the molecular formula C28H18BF5N2O4S2 and a molecular weight of 616.40 g/mol. Its IUPAC name is difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

Compound Namedifluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
PubChem CID139258909
Molecular FormulaC28H18BF5N2O4S2
Molecular Weight616.40 g/mol
Exact Mass616.07
IUPAC Namedifluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1ccc(Oc2cc3c(s2)=C/C(=C(/c2cc4sc(Oc5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
InChIInChI=1S/C28H18BF5N2O4S2/c1-37-15-3-7-17(8-4-15)39-25-12-19-23(41-25)11-20(35-19)27(28(30,31)32)22-13-24-21(36(22)29(33)34)14-26(42-24)40-18-9-5-16(38-2)6-10-18/h3-14H,1-2H3/b27-20+
InChIKeyAHMFTIYOAYSMDY-NHFJDJAPSA-N
XLogP7.53
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.40
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258906
difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258904
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
difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane;ethane
CID 144790807
(5E)-2-(4-methoxyphenyl)-5-[2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4H-thieno[3,2-b]pyrrol-5-yl]ethylidene]thieno[3,2-b]pyrrole
CID 101955785
[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

Frequently Asked Questions

What is the IUPAC name of difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The IUPAC name of difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 139258909) is difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane.
What is the SMILES notation for difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The canonical SMILES for difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is COc1ccc(Oc2cc3c(s2)=C/C(=C(/c2cc4sc(Oc5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1.
What is the InChIKey of difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
The InChIKey is AHMFTIYOAYSMDY-NHFJDJAPSA-N. The full InChI is InChI=1S/C28H18BF5N2O4S2/c1-37-15-3-7-17(8-4-15)39-25-12-19-23(41-25)11-20(35-19)27(28(30,31)32)22-13-24-21(36(22)29(33)34)14-26(42-24)40-18-9-5-16(38-2)6-10-18/h3-14H,1-2H3/b27-20+.
What are the key properties of difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?
difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 616.40 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-(4-methoxyphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139258909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).