1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid

C24H10Br2O8 — CID 23318255

IUPAC1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)c(Br)c(Br)c(c5ccc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H10Br2O8/c25-19-17-9-3-6-11(22(29)30)14-10(21(27)28)4-1-7(13(9)14)8-2-5-12(23(31)32)16(15(8)17)18(20(19)26)24(33)34/h1-6H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeySBDDCUHPNCHIQP-UHFFFAOYSA-N
MW586.14 g/mol
LogP6.05
Rot. Bonds4

About 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid

1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid (PubChem CID 23318255) has the molecular formula C24H10Br2O8 and a molecular weight of 586.14 g/mol. Its IUPAC name is 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid
PubChem CID23318255
Molecular FormulaC24H10Br2O8
Molecular Weight586.14 g/mol
Exact Mass583.87
IUPAC Name1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)c(Br)c(Br)c(c5ccc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H10Br2O8/c25-19-17-9-3-6-11(22(29)30)14-10(21(27)28)4-1-7(13(9)14)8-2-5-12(23(31)32)16(15(8)17)18(20(19)26)24(33)34/h1-6H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeySBDDCUHPNCHIQP-UHFFFAOYSA-N
XLogP6.05
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid (CID 23318255) is 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid is O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)c(Br)c(Br)c(c5ccc(C(=O)O)c1c25)c43.
What is the InChIKey of 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is SBDDCUHPNCHIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Br2O8/c25-19-17-9-3-6-11(22(29)30)14-10(21(27)28)4-1-7(13(9)14)8-2-5-12(23(31)32)16(15(8)17)18(20(19)26)24(33)34/h1-6H,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid?
1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 586.14 g/mol, XLogP of 6.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromoperylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 23318255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).