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

C32H26BF5N2O6S2 — CID 139258903

IUPACdifluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1cc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5cc(OC)c(OC)c(OC)c5)cc4n2B(F)F)C(F)(F)F)N=3)cc(OC)c1OC
InChIInChI=1S/C32H26BF5N2O6S2/c1-41-21-7-15(8-22(42-2)30(21)45-5)25-11-17-27(47-25)12-18(39-17)29(32(34,35)36)20-14-28-19(40(20)33(37)38)13-26(48-28)16-9-23(43-3)31(46-6)24(10-16)44-4/h7-14H,1-6H3/b29-18+
InChIKeyIHIASLNOTGKFRT-RDRPBHBLSA-N
MW704.50 g/mol
LogP7.31
Rot. Bonds10

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

difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139258903) has the molecular formula C32H26BF5N2O6S2 and a molecular weight of 704.50 g/mol. Its IUPAC name is difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

Compound Namedifluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane
PubChem CID139258903
Molecular FormulaC32H26BF5N2O6S2
Molecular Weight704.50 g/mol
Exact Mass704.12
IUPAC Namedifluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1cc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5cc(OC)c(OC)c(OC)c5)cc4n2B(F)F)C(F)(F)F)N=3)cc(OC)c1OC
InChIInChI=1S/C32H26BF5N2O6S2/c1-41-21-7-15(8-22(42-2)30(21)45-5)25-11-17-27(47-25)12-18(39-17)29(32(34,35)36)20-14-28-19(40(20)33(37)38)13-26(48-28)16-9-23(43-3)31(46-6)24(10-16)44-4/h7-14H,1-6H3/b29-18+
InChIKeyIHIASLNOTGKFRT-RDRPBHBLSA-N
XLogP7.31
TPSA72.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.50
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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
2,2-Difluoro-5,11-dimethyl-4-thiophen-2-yl-12-[5-(3,4,5-tridodecoxyphenyl)thiophen-2-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 71501163
(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
5-[(3,4,5-trimethoxyphenyl)methyl]-4H-thieno[3,2-b]pyrrole
CID 118617127
tributyl-[10-tributylstannyl-7-[4-[(E)-2-[4-[(E)-2-[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]phenyl]ethenyl]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]stannane
CID 177497025

Frequently Asked Questions

What is the IUPAC name of difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane?
The IUPAC name of difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane (CID 139258903) is difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane.
What is the SMILES notation for difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane?
The canonical SMILES for difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane is COc1cc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5cc(OC)c(OC)c(OC)c5)cc4n2B(F)F)C(F)(F)F)N=3)cc(OC)c1OC.
What is the InChIKey of difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane?
The InChIKey is IHIASLNOTGKFRT-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H26BF5N2O6S2/c1-41-21-7-15(8-22(42-2)30(21)45-5)25-11-17-27(47-25)12-18(39-17)29(32(34,35)36)20-14-28-19(40(20)33(37)38)13-26(48-28)16-9-23(43-3)31(46-6)24(10-16)44-4/h7-14H,1-6H3/b29-18+.
What are the key properties of difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane?
difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 704.50 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[5-[(1E)-2,2,2-trifluoro-1-[2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]-2-(3,4,5-trimethoxyphenyl)thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139258903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).