1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione

C50H36N4O8 — CID 22882667

IUPAC1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(CC2(Cc3ccc(N4C(=O)C=CC4=O)cc3)C=CC=CC2(Cc2ccc(N3C(=O)C=CC3=O)cc2)Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C50H36N4O8/c55-41-19-20-42(56)51(41)37-11-3-33(4-12-37)29-49(30-34-5-13-38(14-6-34)52-43(57)21-22-44(52)58)27-1-2-28-50(49,31-35-7-15-39(16-8-35)53-45(59)23-24-46(53)60)32-36-9-17-40(18-10-36)54-47(61)25-26-48(54)62/h1-28H,29-32H2
InChIKeyOYJPGIVFALWPNL-UHFFFAOYSA-N
MW820.86 g/mol
LogP5.77
Rot. Bonds12

About 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione

1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione (PubChem CID 22882667) has the molecular formula C50H36N4O8 and a molecular weight of 820.86 g/mol. Its IUPAC name is 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione
PubChem CID22882667
Molecular FormulaC50H36N4O8
Molecular Weight820.86 g/mol
Exact Mass820.25
IUPAC Name1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(CC2(Cc3ccc(N4C(=O)C=CC4=O)cc3)C=CC=CC2(Cc2ccc(N3C(=O)C=CC3=O)cc2)Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C50H36N4O8/c55-41-19-20-42(56)51(41)37-11-3-33(4-12-37)29-49(30-34-5-13-38(14-6-34)52-43(57)21-22-44(52)58)27-1-2-28-50(49,31-35-7-15-39(16-8-35)53-45(59)23-24-46(53)60)32-36-9-17-40(18-10-36)54-47(61)25-26-48(54)62/h1-28H,29-32H2
InChIKeyOYJPGIVFALWPNL-UHFFFAOYSA-N
XLogP5.77
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.86
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione (CID 22882667) is 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(CC2(Cc3ccc(N4C(=O)C=CC4=O)cc3)C=CC=CC2(Cc2ccc(N3C(=O)C=CC3=O)cc2)Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is OYJPGIVFALWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4O8/c55-41-19-20-42(56)51(41)37-11-3-33(4-12-37)29-49(30-34-5-13-38(14-6-34)52-43(57)21-22-44(52)58)27-1-2-28-50(49,31-35-7-15-39(16-8-35)53-45(59)23-24-46(53)60)32-36-9-17-40(18-10-36)54-47(61)25-26-48(54)62/h1-28H,29-32H2.
What are the key properties of 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione?
1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 820.86 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1,6,6-tris[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]cyclohexa-2,4-dien-1-yl]methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 22882667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).