2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C74H72N2O2 — CID 102339280

IUPAC2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C74H72N2O2/c1-3-5-7-9-11-31-53-75-71(63-49-45-61(46-50-63)67(59-41-27-17-28-42-59)65(55-33-19-13-20-34-55)56-35-21-14-22-36-56)69-70(73(75)77)72(76(74(69)78)54-32-12-10-8-6-4-2)64-51-47-62(48-52-64)68(60-43-29-18-30-44-60)66(57-37-23-15-24-38-57)58-39-25-16-26-40-58/h13-30,33-52H,3-12,31-32,53-54H2,1-2H3
InChIKeyLKTCMOXIYYNADJ-UHFFFAOYSA-N
MW1021.40 g/mol
LogP18.23
Rot. Bonds24

About 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102339280) has the molecular formula C74H72N2O2 and a molecular weight of 1021.40 g/mol. Its IUPAC name is 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102339280
Molecular FormulaC74H72N2O2
Molecular Weight1021.40 g/mol
Exact Mass1020.56
IUPAC Name2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C74H72N2O2/c1-3-5-7-9-11-31-53-75-71(63-49-45-61(46-50-63)67(59-41-27-17-28-42-59)65(55-33-19-13-20-34-55)56-35-21-14-22-36-56)69-70(73(75)77)72(76(74(69)78)54-32-12-10-8-6-4-2)64-51-47-62(48-52-64)68(60-43-29-18-30-44-60)66(57-37-23-15-24-38-57)58-39-25-16-26-40-58/h13-30,33-52H,3-12,31-32,53-54H2,1-2H3
InChIKeyLKTCMOXIYYNADJ-UHFFFAOYSA-N
XLogP18.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.40
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102339279
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
2,5-didodecyl-1,4-bis[4-[2-hydroxyethyl(methyl)amino]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59306547
1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102053269
2,5-dihexyl-1-methyl-4-[4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 130304854
aniline;1,4-bis(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione;2,5-dihexyl-4-[4-(N-methylanilino)phenyl]-1-(4-methylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123799533
2,5-didecyl-1,4-bis(furan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 66974056
4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102053266
(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
CID 102312474
1-(4-bromocyclohexa-1,3-dien-1-yl)-4-(4-bromophenyl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 149088316
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
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182

Frequently Asked Questions

What is the IUPAC name of 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 102339280) is 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCN1C(=O)C2=C(c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is LKTCMOXIYYNADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H72N2O2/c1-3-5-7-9-11-31-53-75-71(63-49-45-61(46-50-63)67(59-41-27-17-28-42-59)65(55-33-19-13-20-34-55)56-35-21-14-22-36-56)69-70(73(75)77)72(76(74(69)78)54-32-12-10-8-6-4-2)64-51-47-62(48-52-64)68(60-43-29-18-30-44-60)66(57-37-23-15-24-38-57)58-39-25-16-26-40-58/h13-30,33-52H,3-12,31-32,53-54H2,1-2H3.
What are the key properties of 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1021.40 g/mol, XLogP of 18.23, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioctyl-1,4-bis[4-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102339280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).