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

C86H80N2O2 — CID 102339279

IUPAC2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C86H80N2O2/c1-3-5-7-9-11-31-61-87-83(75-57-49-65(50-58-75)63-45-53-73(54-46-63)79(71-41-27-17-28-42-71)77(67-33-19-13-20-34-67)68-35-21-14-22-36-68)81-82(85(87)89)84(88(86(81)90)62-32-12-10-8-6-4-2)76-59-51-66(52-60-76)64-47-55-74(56-48-64)80(72-43-29-18-30-44-72)78(69-37-23-15-24-38-69)70-39-25-16-26-40-70/h13-30,33-60H,3-12,31-32,61-62H2,1-2H3
InChIKeyBXORTVSWWXOKHC-UHFFFAOYSA-N
MW1173.60 g/mol
LogP21.56
Rot. Bonds26

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

2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102339279) has the molecular formula C86H80N2O2 and a molecular weight of 1173.60 g/mol. Its IUPAC name is 2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102339279
Molecular FormulaC86H80N2O2
Molecular Weight1173.60 g/mol
Exact Mass1172.62
IUPAC Name2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C86H80N2O2/c1-3-5-7-9-11-31-61-87-83(75-57-49-65(50-58-75)63-45-53-73(54-46-63)79(71-41-27-17-28-42-71)77(67-33-19-13-20-34-67)68-35-21-14-22-36-68)81-82(85(87)89)84(88(86(81)90)62-32-12-10-8-6-4-2)76-59-51-66(52-60-76)64-47-55-74(56-48-64)80(72-43-29-18-30-44-72)78(69-37-23-15-24-38-69)70-39-25-16-26-40-70/h13-30,33-60H,3-12,31-32,61-62H2,1-2H3
InChIKeyBXORTVSWWXOKHC-UHFFFAOYSA-N
XLogP21.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.60
LogP ≤ 521.56
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-(1,2,2-triphenylethenyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102339280
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
(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
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
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-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 102339279) is 2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is BXORTVSWWXOKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80N2O2/c1-3-5-7-9-11-31-61-87-83(75-57-49-65(50-58-75)63-45-53-73(54-46-63)79(71-41-27-17-28-42-71)77(67-33-19-13-20-34-67)68-35-21-14-22-36-68)81-82(85(87)89)84(88(86(81)90)62-32-12-10-8-6-4-2)76-59-51-66(52-60-76)64-47-55-74(56-48-64)80(72-43-29-18-30-44-72)78(69-37-23-15-24-38-69)70-39-25-16-26-40-70/h13-30,33-60H,3-12,31-32,61-62H2,1-2H3.
What are the key properties of 2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dioctyl-1,4-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1173.60 g/mol, XLogP of 21.56, 26 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-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102339279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).