2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C42H46F2N2O2S2 — CID 102501653

IUPAC2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(F)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C42H46F2N2O2S2/c1-5-9-11-27(7-3)25-45-39(35-23-21-33(49-35)29-13-17-31(43)18-14-29)37-38(41(45)47)40(46(42(37)48)26-28(8-4)12-10-6-2)36-24-22-34(50-36)30-15-19-32(44)20-16-30/h13-24,27-28H,5-12,25-26H2,1-4H3
InChIKeyBGEDOCQXXDEDPJ-UHFFFAOYSA-N
MW712.97 g/mol
LogP11.66
Rot. Bonds16

About 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102501653) has the molecular formula C42H46F2N2O2S2 and a molecular weight of 712.97 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102501653
Molecular FormulaC42H46F2N2O2S2
Molecular Weight712.97 g/mol
Exact Mass712.30
IUPAC Name2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(F)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C42H46F2N2O2S2/c1-5-9-11-27(7-3)25-45-39(35-23-21-33(49-35)29-13-17-31(43)18-14-29)37-38(41(45)47)40(46(42(37)48)26-28(8-4)12-10-6-2)36-24-22-34(50-36)30-15-19-32(44)20-16-30/h13-24,27-28H,5-12,25-26H2,1-4H3
InChIKeyBGEDOCQXXDEDPJ-UHFFFAOYSA-N
XLogP11.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.97
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
5-(2-ethylhexyl)-1,4-bis[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2-(2-methylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 137413661
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-methyl-5-propan-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 139513816
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406611
4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102502113
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(2-ethylhexyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406609
5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile
CID 146360758
4-[5-[5-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102492836

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 102501653) is 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4ccc(F)cc4)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is BGEDOCQXXDEDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N2O2S2/c1-5-9-11-27(7-3)25-45-39(35-23-21-33(49-35)29-13-17-31(43)18-14-29)37-38(41(45)47)40(46(42(37)48)26-28(8-4)12-10-6-2)36-24-22-34(50-36)30-15-19-32(44)20-16-30/h13-24,27-28H,5-12,25-26H2,1-4H3.
What are the key properties of 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 712.97 g/mol, XLogP of 11.66, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).