5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid

C24H7Br5O8 — CID 154164768

IUPAC5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c2c(C(=O)O)c(Br)c(Br)c3c4c(Br)c(Br)c(Br)c5cccc(c(c1C(=O)O)c23)c54
InChIInChI=1S/C24H7Br5O8/c25-16-5-3-1-2-4-6(5)10(18(27)20(16)29)11-8-7(4)12(21(30)31)14(23(34)35)13(22(32)33)9(8)15(24(36)37)19(28)17(11)26/h1-3H,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyQCUQEZYWIQULTC-UHFFFAOYSA-N
MW822.83 g/mol
LogP8.34
Rot. Bonds4

About 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid

5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid (PubChem CID 154164768) has the molecular formula C24H7Br5O8 and a molecular weight of 822.83 g/mol. Its IUPAC name is 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid
PubChem CID154164768
Molecular FormulaC24H7Br5O8
Molecular Weight822.83 g/mol
Exact Mass817.61
IUPAC Name5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c2c(C(=O)O)c(Br)c(Br)c3c4c(Br)c(Br)c(Br)c5cccc(c(c1C(=O)O)c23)c54
InChIInChI=1S/C24H7Br5O8/c25-16-5-3-1-2-4-6(5)10(18(27)20(16)29)11-8-7(4)12(21(30)31)14(23(34)35)13(22(32)33)9(8)15(24(36)37)19(28)17(11)26/h1-3H,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyQCUQEZYWIQULTC-UHFFFAOYSA-N
XLogP8.34
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.83
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid (CID 154164768) is 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid is O=C(O)c1c(C(=O)O)c2c(C(=O)O)c(Br)c(Br)c3c4c(Br)c(Br)c(Br)c5cccc(c(c1C(=O)O)c23)c54.
What is the InChIKey of 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid?
The InChIKey is QCUQEZYWIQULTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7Br5O8/c25-16-5-3-1-2-4-6(5)10(18(27)20(16)29)11-8-7(4)12(21(30)31)14(23(34)35)13(22(32)33)9(8)15(24(36)37)19(28)17(11)26/h1-3H,(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid?
5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid has a molecular weight of 822.83 g/mol, XLogP of 8.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,9-pentabromoperylene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 154164768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).