2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione

C54H50N4O8 — CID 122366315

IUPAC2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCN1C(=O)c2cccc3c(-c4ccc(N5C=C6C(=O)N(c7ccc(-c8ccc9c%10c(cccc8%10)C(=O)N(CCCCCCCC)C9=O)o7)C=C6C5=O)o4)ccc(c23)C1=O
InChIInChI=1S/C54H50N4O8/c1-3-5-7-9-11-13-29-55-49(59)37-19-15-17-35-33(21-23-39(47(35)37)51(55)61)43-25-27-45(65-43)57-31-41-42(53(57)63)32-58(54(41)64)46-28-26-44(66-46)34-22-24-40-48-36(34)18-16-20-38(48)50(60)56(52(40)62)30-14-12-10-8-6-4-2/h15-28,31-32H,3-14,29-30H2,1-2H3
InChIKeySCONSSDPFVVEMO-UHFFFAOYSA-N
MW883.01 g/mol
LogP11.59
Rot. Bonds18

About 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione

2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 122366315) has the molecular formula C54H50N4O8 and a molecular weight of 883.01 g/mol. Its IUPAC name is 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID122366315
Molecular FormulaC54H50N4O8
Molecular Weight883.01 g/mol
Exact Mass882.36
IUPAC Name2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCCCN1C(=O)c2cccc3c(-c4ccc(N5C=C6C(=O)N(c7ccc(-c8ccc9c%10c(cccc8%10)C(=O)N(CCCCCCCC)C9=O)o7)C=C6C5=O)o4)ccc(c23)C1=O
InChIInChI=1S/C54H50N4O8/c1-3-5-7-9-11-13-29-55-49(59)37-19-15-17-35-33(21-23-39(47(35)37)51(55)61)43-25-27-45(65-43)57-31-41-42(53(57)63)32-58(54(41)64)46-28-26-44(66-46)34-22-24-40-48-36(34)18-16-20-38(48)50(60)56(52(40)62)30-14-12-10-8-6-4-2/h15-28,31-32H,3-14,29-30H2,1-2H3
InChIKeySCONSSDPFVVEMO-UHFFFAOYSA-N
XLogP11.59
TPSA141.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.01
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione (CID 122366315) is 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione is CCCCCCCCN1C(=O)c2cccc3c(-c4ccc(N5C=C6C(=O)N(c7ccc(-c8ccc9c%10c(cccc8%10)C(=O)N(CCCCCCCC)C9=O)o7)C=C6C5=O)o4)ccc(c23)C1=O.
What is the InChIKey of 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SCONSSDPFVVEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N4O8/c1-3-5-7-9-11-13-29-55-49(59)37-19-15-17-35-33(21-23-39(47(35)37)51(55)61)43-25-27-45(65-43)57-31-41-42(53(57)63)32-58(54(41)64)46-28-26-44(66-46)34-22-24-40-48-36(34)18-16-20-38(48)50(60)56(52(40)62)30-14-12-10-8-6-4-2/h15-28,31-32H,3-14,29-30H2,1-2H3.
What are the key properties of 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione?
2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 883.01 g/mol, XLogP of 11.59, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-6-[5-[5-[5-(2-octyl-1,3-dioxobenzo[de]isoquinolin-6-yl)furan-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-2-yl]furan-2-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 122366315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).