3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione

C34H30Br2N2O2S2 — CID 102197222

IUPAC3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccc(Br)s3)=C3C2=C(c2ccc(Br)s2)C(=O)N3c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C34H30Br2N2O2S2/c1-3-5-7-21-9-13-23(14-10-21)37-31-29(25-17-19-27(35)41-25)34(40)38(24-15-11-22(12-16-24)8-6-4-2)32(31)30(33(37)39)26-18-20-28(36)42-26/h9-20H,3-8H2,1-2H3
InChIKeyQDLXUWJHOFVRTJ-UHFFFAOYSA-N
MW722.57 g/mol
LogP10.24
Rot. Bonds10

About 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione

3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione (PubChem CID 102197222) has the molecular formula C34H30Br2N2O2S2 and a molecular weight of 722.57 g/mol. Its IUPAC name is 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione
PubChem CID102197222
Molecular FormulaC34H30Br2N2O2S2
Molecular Weight722.57 g/mol
Exact Mass720.01
IUPAC Name3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(c3ccc(Br)s3)=C3C2=C(c2ccc(Br)s2)C(=O)N3c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C34H30Br2N2O2S2/c1-3-5-7-21-9-13-23(14-10-21)37-31-29(25-17-19-27(35)41-25)34(40)38(24-15-11-22(12-16-24)8-6-4-2)32(31)30(33(37)39)26-18-20-28(36)42-26/h9-20H,3-8H2,1-2H3
InChIKeyQDLXUWJHOFVRTJ-UHFFFAOYSA-N
XLogP10.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.57
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
CID 100958944
2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 23991028
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene
CID 63431686
1,4-bis(5-bromothiophen-2-yl)-2,5-diethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 90363231
1-(4-butylphenyl)-3-chloro-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110583993
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584373
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528351
1-(4-butylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591681
1-(4-butylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573750
13-(4-butylphenyl)-6-(4-tert-butylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59809407
1-(4-butylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545015

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The IUPAC name of 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione (CID 102197222) is 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione.
What is the SMILES notation for 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The canonical SMILES for 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(c3ccc(Br)s3)=C3C2=C(c2ccc(Br)s2)C(=O)N3c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione?
The InChIKey is QDLXUWJHOFVRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Br2N2O2S2/c1-3-5-7-21-9-13-23(14-10-21)37-31-29(25-17-19-27(35)41-25)34(40)38(24-15-11-22(12-16-24)8-6-4-2)32(31)30(33(37)39)26-18-20-28(36)42-26/h9-20H,3-8H2,1-2H3.
What are the key properties of 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione?
3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione has a molecular weight of 722.57 g/mol, XLogP of 10.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione is sourced from PubChem (CID 102197222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).