3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one

C46H50N2O4S2 — CID 122607713

IUPAC3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5ccccc5o4)s3)N(CC(CC)CCCC)C(O)C2=C1c1ccc(-c2cc3ccccc3o2)s1
InChIInChI=1S/C46H50N2O4S2/c1-5-9-15-29(7-3)27-47-43(39-23-21-37(53-39)35-25-31-17-11-13-19-33(31)51-35)41-42(45(47)49)44(48(46(41)50)28-30(8-4)16-10-6-2)40-24-22-38(54-40)36-26-32-18-12-14-20-34(32)52-36/h11-14,17-26,29-30,45,49H,5-10,15-16,27-28H2,1-4H3
InChIKeyYEURGUSCTDWGRR-UHFFFAOYSA-N
MW759.05 g/mol
LogP12.67
Rot. Bonds16

About 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one

3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 122607713) has the molecular formula C46H50N2O4S2 and a molecular weight of 759.05 g/mol. Its IUPAC name is 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID122607713
Molecular FormulaC46H50N2O4S2
Molecular Weight759.05 g/mol
Exact Mass758.32
IUPAC Name3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5ccccc5o4)s3)N(CC(CC)CCCC)C(O)C2=C1c1ccc(-c2cc3ccccc3o2)s1
InChIInChI=1S/C46H50N2O4S2/c1-5-9-15-29(7-3)27-47-43(39-23-21-37(53-39)35-25-31-17-11-13-19-33(31)51-35)41-42(45(47)49)44(48(46(41)50)28-30(8-4)16-10-6-2)40-24-22-38(54-40)36-26-32-18-12-14-20-34(32)52-36/h11-14,17-26,29-30,45,49H,5-10,15-16,27-28H2,1-4H3
InChIKeyYEURGUSCTDWGRR-UHFFFAOYSA-N
XLogP12.67
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.05
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 122607713) is 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one is CCCCC(CC)CN1C(=O)C2=C(c3ccc(-c4cc5ccccc5o4)s3)N(CC(CC)CCCC)C(O)C2=C1c1ccc(-c2cc3ccccc3o2)s1.
What is the InChIKey of 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is YEURGUSCTDWGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N2O4S2/c1-5-9-15-29(7-3)27-47-43(39-23-21-37(53-39)35-25-31-17-11-13-19-33(31)51-35)41-42(45(47)49)44(48(46(41)50)28-30(8-4)16-10-6-2)40-24-22-38(54-40)36-26-32-18-12-14-20-34(32)52-36/h11-14,17-26,29-30,45,49H,5-10,15-16,27-28H2,1-4H3.
What are the key properties of 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one?
3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 759.05 g/mol, XLogP of 12.67, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 122607713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).