1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione

C46H48N2O2S6 — CID 70803813

IUPAC1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCc1ccsc1-c1ccc(-c2sc(C3=C4C(=O)NC(c5cc(CCCC)c(-c6ccc(-c7sccc7CCCC)s6)s5)=C4C(=O)N3)cc2CCCC)s1
InChIInChI=1S/C46H48N2O2S6/c1-5-9-13-27-21-23-51-41(27)31-17-19-33(53-31)43-29(15-11-7-3)25-35(55-43)39-37-38(46(50)47-39)40(48-45(37)49)36-26-30(16-12-8-4)44(56-36)34-20-18-32(54-34)42-28(14-10-6-2)22-24-52-42/h17-26H,5-16H2,1-4H3,(H,47,50)(H,48,49)
InChIKeyDWHPBZPZGPRTME-UHFFFAOYSA-N
MW853.30 g/mol
LogP14.48
Rot. Bonds18

About 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 70803813) has the molecular formula C46H48N2O2S6 and a molecular weight of 853.30 g/mol. Its IUPAC name is 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID70803813
Molecular FormulaC46H48N2O2S6
Molecular Weight853.30 g/mol
Exact Mass852.20
IUPAC Name1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCc1ccsc1-c1ccc(-c2sc(C3=C4C(=O)NC(c5cc(CCCC)c(-c6ccc(-c7sccc7CCCC)s6)s5)=C4C(=O)N3)cc2CCCC)s1
InChIInChI=1S/C46H48N2O2S6/c1-5-9-13-27-21-23-51-41(27)31-17-19-33(53-31)43-29(15-11-7-3)25-35(55-43)39-37-38(46(50)47-39)40(48-45(37)49)36-26-30(16-12-8-4)44(56-36)34-20-18-32(54-34)42-28(14-10-6-2)22-24-52-42/h17-26H,5-16H2,1-4H3,(H,47,50)(H,48,49)
InChIKeyDWHPBZPZGPRTME-UHFFFAOYSA-N
XLogP14.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.30
LogP ≤ 514.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione (CID 70803813) is 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione is CCCCc1ccsc1-c1ccc(-c2sc(C3=C4C(=O)NC(c5cc(CCCC)c(-c6ccc(-c7sccc7CCCC)s6)s5)=C4C(=O)N3)cc2CCCC)s1.
What is the InChIKey of 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is DWHPBZPZGPRTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O2S6/c1-5-9-13-27-21-23-51-41(27)31-17-19-33(53-31)43-29(15-11-7-3)25-35(55-43)39-37-38(46(50)47-39)40(48-45(37)49)36-26-30(16-12-8-4)44(56-36)34-20-18-32(54-34)42-28(14-10-6-2)22-24-52-42/h17-26H,5-16H2,1-4H3,(H,47,50)(H,48,49).
What are the key properties of 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 853.30 g/mol, XLogP of 14.48, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 70803813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).