2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C62H102I2N2O2S2 — CID 122226969

IUPAC2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(I)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(I)s1
InChIInChI=1S/C62H102I2N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-65-59(53-45-47-55(63)69-53)57-58(61(65)67)60(54-46-48-56(64)70-54)66(62(57)68)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3
InChIKeyDKJTUIHXYZKFJZ-UHFFFAOYSA-N
MW1225.45 g/mol
LogP21.74
Rot. Bonds46

About 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 122226969) has the molecular formula C62H102I2N2O2S2 and a molecular weight of 1225.45 g/mol. Its IUPAC name is 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID122226969
Molecular FormulaC62H102I2N2O2S2
Molecular Weight1225.45 g/mol
Exact Mass1224.55
IUPAC Name2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(I)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(I)s1
InChIInChI=1S/C62H102I2N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-65-59(53-45-47-55(63)69-53)57-58(61(65)67)60(54-46-48-56(64)70-54)66(62(57)68)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3
InChIKeyDKJTUIHXYZKFJZ-UHFFFAOYSA-N
XLogP21.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.45
LogP ≤ 521.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
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
tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin
CID 166519230
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
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
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228
azane;2,5-bis(2-decyltetradecyl)-1-(5-methylthiophen-2-yl)-4-[5-[5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162678849
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-2-(2-methyldodecyl)-4-[5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 161292579
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392
1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 146360741

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 122226969) is 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3ccc(I)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1ccc(I)s1.
What is the InChIKey of 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is DKJTUIHXYZKFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H102I2N2O2S2/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)49-65-59(53-45-47-55(63)69-53)57-58(61(65)67)60(54-46-48-56(64)70-54)66(62(57)68)50-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-48,51-52H,5-44,49-50H2,1-4H3.
What are the key properties of 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1225.45 g/mol, XLogP of 21.74, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 122226969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).