4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione

C18H4Br8N2O4 — CID 54107511

IUPAC4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C18H4Br8N2O4/c1-2(27-15(29)3-4(16(27)30)8(20)12(24)11(23)7(3)19)28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h2H,1H3
InChIKeyNEUHYMIDXNTABG-UHFFFAOYSA-N
MW951.47 g/mol
LogP8.02
Rot. Bonds2

About 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione

4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 54107511) has the molecular formula C18H4Br8N2O4 and a molecular weight of 951.47 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione
PubChem CID54107511
Molecular FormulaC18H4Br8N2O4
Molecular Weight951.47 g/mol
Exact Mass943.36
IUPAC Name4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C18H4Br8N2O4/c1-2(27-15(29)3-4(16(27)30)8(20)12(24)11(23)7(3)19)28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h2H,1H3
InChIKeyNEUHYMIDXNTABG-UHFFFAOYSA-N
XLogP8.02
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.47
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione (CID 54107511) is 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione is CC(N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is NEUHYMIDXNTABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H4Br8N2O4/c1-2(27-15(29)3-4(16(27)30)8(20)12(24)11(23)7(3)19)28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h2H,1H3.
What are the key properties of 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione?
4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 951.47 g/mol, XLogP of 8.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 54107511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).