2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C54H60N2O2S4 — CID 59629062

IUPAC2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)cc6)=C5C(=O)N4CCCC)cc3)s2)s1
InChIInChI=1S/C54H60N2O2S4/c1-5-9-13-15-17-41-27-29-45(59-41)47-33-31-43(61-47)37-19-23-39(24-20-37)51-49-50(54(58)55(51)35-11-7-3)52(56(53(49)57)36-12-8-4)40-25-21-38(22-26-40)44-32-34-48(62-44)46-30-28-42(60-46)18-16-14-10-6-2/h19-34H,5-18,35-36H2,1-4H3
InChIKeyVWUZAWOOPQQPPA-UHFFFAOYSA-N
MW897.35 g/mol
LogP16.25
Rot. Bonds22

About 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 59629062) has the molecular formula C54H60N2O2S4 and a molecular weight of 897.35 g/mol. Its IUPAC name is 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID59629062
Molecular FormulaC54H60N2O2S4
Molecular Weight897.35 g/mol
Exact Mass896.35
IUPAC Name2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)cc6)=C5C(=O)N4CCCC)cc3)s2)s1
InChIInChI=1S/C54H60N2O2S4/c1-5-9-13-15-17-41-27-29-45(59-41)47-33-31-43(61-47)37-19-23-39(24-20-37)51-49-50(54(58)55(51)35-11-7-3)52(56(53(49)57)36-12-8-4)40-25-21-38(22-26-40)44-32-34-48(62-44)46-30-28-42(60-46)18-16-14-10-6-2/h19-34H,5-18,35-36H2,1-4H3
InChIKeyVWUZAWOOPQQPPA-UHFFFAOYSA-N
XLogP16.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.35
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
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
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
(3E)-6-(5-dodecylthiophen-2-yl)-3-[6-(5-dodecylthiophen-2-yl)-1-methyl-2-oxoindol-3-ylidene]-1-methylindol-2-one
CID 59584062
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228
9-butyl-3,6-bis[(E)-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]carbazole
CID 59288529
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
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217

Frequently Asked Questions

What is the IUPAC name of 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 59629062) is 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCc1ccc(-c2ccc(-c3ccc(C4=C5C(=O)N(CCCC)C(c6ccc(-c7ccc(-c8ccc(CCCCCC)s8)s7)cc6)=C5C(=O)N4CCCC)cc3)s2)s1.
What is the InChIKey of 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is VWUZAWOOPQQPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N2O2S4/c1-5-9-13-15-17-41-27-29-45(59-41)47-33-31-43(61-47)37-19-23-39(24-20-37)51-49-50(54(58)55(51)35-11-7-3)52(56(53(49)57)36-12-8-4)40-25-21-38(22-26-40)44-32-34-48(62-44)46-30-28-42(60-46)18-16-14-10-6-2/h19-34H,5-18,35-36H2,1-4H3.
What are the key properties of 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 897.35 g/mol, XLogP of 16.25, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 59629062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).