2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane

C33H23IN2O2S6 — CID 158603850

IUPAC2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane
SMILESCI.CN1C(=O)C2=C(c3ccc(-c4ccc(-c5cccs5)s4)s3)N(C)C(=O)C2=C1c1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C32H20N2O2S6.CH3I/c1-33-29(25-13-11-23(41-25)21-9-7-19(39-21)17-5-3-15-37-17)27-28(31(33)35)30(34(2)32(27)36)26-14-12-24(42-26)22-10-8-20(40-22)18-6-4-16-38-18;1-2/h3-16H,1-2H3;1H3
InChIKeyHVYWARPTAIORSE-UHFFFAOYSA-N
MW798.87 g/mol
LogP10.84
Rot. Bonds6

About 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane

2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane (PubChem CID 158603850) has the molecular formula C33H23IN2O2S6 and a molecular weight of 798.87 g/mol. Its IUPAC name is 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane.

Molecular Properties

Compound Name2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane
PubChem CID158603850
Molecular FormulaC33H23IN2O2S6
Molecular Weight798.87 g/mol
Exact Mass797.91
IUPAC Name2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane
SMILESCI.CN1C(=O)C2=C(c3ccc(-c4ccc(-c5cccs5)s4)s3)N(C)C(=O)C2=C1c1ccc(-c2ccc(-c3cccs3)s2)s1
InChIInChI=1S/C32H20N2O2S6.CH3I/c1-33-29(25-13-11-23(41-25)21-9-7-19(39-21)17-5-3-15-37-17)27-28(31(33)35)30(34(2)32(27)36)26-14-12-24(42-26)22-10-8-20(40-22)18-6-4-16-38-18;1-2/h3-16H,1-2H3;1H3
InChIKeyHVYWARPTAIORSE-UHFFFAOYSA-N
XLogP10.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.87
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate
CID 102496358
4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 163686813
1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102173902
1-methyl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552990
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553020
1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553017
5-butyl-2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 102204376
3-(4-ethoxyanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590870
2-(2-methylbutan-2-yl)-5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 129214307
3-(3,4-dimethylanilino)-1-methyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590867

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane?
The IUPAC name of 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane (CID 158603850) is 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane.
What is the SMILES notation for 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane?
The canonical SMILES for 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane is CI.CN1C(=O)C2=C(c3ccc(-c4ccc(-c5cccs5)s4)s3)N(C)C(=O)C2=C1c1ccc(-c2ccc(-c3cccs3)s2)s1.
What is the InChIKey of 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane?
The InChIKey is HVYWARPTAIORSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2O2S6.CH3I/c1-33-29(25-13-11-23(41-25)21-9-7-19(39-21)17-5-3-15-37-17)27-28(31(33)35)30(34(2)32(27)36)26-14-12-24(42-26)22-10-8-20(40-22)18-6-4-16-38-18;1-2/h3-16H,1-2H3;1H3.
What are the key properties of 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane?
2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane has a molecular weight of 798.87 g/mol, XLogP of 10.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,4-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;iodomethane is sourced from PubChem (CID 158603850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).