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

C30H24BF5N2O2S2 — CID 144790807

IUPACdifluoro-[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
SMILESCC.COc1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
InChIInChI=1S/C28H18BF5N2O2S2.C2H6/c1-37-17-7-3-15(4-8-17)23-11-19-25(39-23)12-20(35-19)27(28(30,31)32)22-14-26-21(36(22)29(33)34)13-24(40-26)16-5-9-18(38-2)10-6-16;1-2/h3-14H,1-2H3;1-2H3/b27-20+;
InChIKeyQFDMFJKEGUWMGL-PQAWYCKWSA-N
MW614.47 g/mol
LogP8.30
Rot. Bonds6

About 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

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 (PubChem CID 144790807) has the molecular formula C30H24BF5N2O2S2 and a molecular weight of 614.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedifluoro-[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
PubChem CID144790807
Molecular FormulaC30H24BF5N2O2S2
Molecular Weight614.47 g/mol
Exact Mass614.13
IUPAC Namedifluoro-[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
SMILESCC.COc1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
InChIInChI=1S/C28H18BF5N2O2S2.C2H6/c1-37-17-7-3-15(4-8-17)23-11-19-25(39-23)12-20(35-19)27(28(30,31)32)22-14-26-21(36(22)29(33)34)13-24(40-26)16-5-9-18(38-2)10-6-16;1-2/h3-14H,1-2H3;1-2H3/b27-20+;
InChIKeyQFDMFJKEGUWMGL-PQAWYCKWSA-N
XLogP8.30
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.47
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 118713194
[3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane
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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
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5,5'-(3,3,4,4,5,5-Hexafluoro-1-cyclopentene-1,2-diyl)bis[2-(4-methoxyphenyl)-4-methylthiazole]
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2-[12-(1,3-Benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole
CID 46242125
3-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole
CID 102496348
2,2-Difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
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10,14-Bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene
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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
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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
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4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol
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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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COc1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1.
What is the InChIKey of 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?
The InChIKey is QFDMFJKEGUWMGL-PQAWYCKWSA-N. The full InChI is InChI=1S/C28H18BF5N2O2S2.C2H6/c1-37-17-7-3-15(4-8-17)23-11-19-25(39-23)12-20(35-19)27(28(30,31)32)22-14-26-21(36(22)29(33)34)13-24(40-26)16-5-9-18(38-2)10-6-16;1-2/h3-14H,1-2H3;1-2H3/b27-20+;.
What are the key properties of 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?
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 has a molecular weight of 614.47 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144790807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).