2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C46H72N2O2S2 — CID 58420908

IUPAC2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C46H72N2O2S2/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-47-43(39-31-25-33-51-39)41-42(45(47)49)44(40-32-26-34-52-40)48(46(41)50)36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-34,37-38H,5-24,27-30,35-36H2,1-4H3
InChIKeyILGXCBVXJXFCGR-UHFFFAOYSA-N
MW749.23 g/mol
LogP14.29
Rot. Bonds30

About 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 58420908) has the molecular formula C46H72N2O2S2 and a molecular weight of 749.23 g/mol. Its IUPAC name is 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID58420908
Molecular FormulaC46H72N2O2S2
Molecular Weight749.23 g/mol
Exact Mass748.50
IUPAC Name2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cccs1
InChIInChI=1S/C46H72N2O2S2/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-47-43(39-31-25-33-51-39)41-42(45(47)49)44(40-32-26-34-52-40)48(46(41)50)36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-34,37-38H,5-24,27-30,35-36H2,1-4H3
InChIKeyILGXCBVXJXFCGR-UHFFFAOYSA-N
XLogP14.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.23
LogP ≤ 514.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 58420908) is 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3cccs3)N(CC(CCCCCC)CCCCCCCC)C(=O)C2=C1c1cccs1.
What is the InChIKey of 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is ILGXCBVXJXFCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2O2S2/c1-5-9-13-17-19-23-29-37(27-21-15-11-7-3)35-47-43(39-31-25-33-51-39)41-42(45(47)49)44(40-32-26-34-52-40)48(46(41)50)36-38(28-22-16-12-8-4)30-24-20-18-14-10-6-2/h25-26,31-34,37-38H,5-24,27-30,35-36H2,1-4H3.
What are the key properties of 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 749.23 g/mol, XLogP of 14.29, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 58420908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).