1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid

C24H8Cl4O8 — CID 14046948

IUPAC1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1cc(Cl)c2c3c(Cl)cc(C(=O)O)c4c(C(=O)O)cc(Cl)c(c5c(Cl)cc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H8Cl4O8/c25-9-1-5(21(29)30)13-6(22(31)32)2-11(27)17-18-12(28)4-8(24(35)36)14-7(23(33)34)3-10(26)16(20(14)18)15(9)19(13)17/h1-4H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyZBOLYDUBEGGDKS-UHFFFAOYSA-N
MW566.13 g/mol
LogP7.14
Rot. Bonds4

About 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid

1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid (PubChem CID 14046948) has the molecular formula C24H8Cl4O8 and a molecular weight of 566.13 g/mol. Its IUPAC name is 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid
PubChem CID14046948
Molecular FormulaC24H8Cl4O8
Molecular Weight566.13 g/mol
Exact Mass563.90
IUPAC Name1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1cc(Cl)c2c3c(Cl)cc(C(=O)O)c4c(C(=O)O)cc(Cl)c(c5c(Cl)cc(C(=O)O)c1c25)c43
InChIInChI=1S/C24H8Cl4O8/c25-9-1-5(21(29)30)13-6(22(31)32)2-11(27)17-18-12(28)4-8(24(35)36)14-7(23(33)34)3-10(26)16(20(14)18)15(9)19(13)17/h1-4H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyZBOLYDUBEGGDKS-UHFFFAOYSA-N
XLogP7.14
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 57.14
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 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid (CID 14046948) is 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid is O=C(O)c1cc(Cl)c2c3c(Cl)cc(C(=O)O)c4c(C(=O)O)cc(Cl)c(c5c(Cl)cc(C(=O)O)c1c25)c43.
What is the InChIKey of 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is ZBOLYDUBEGGDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8Cl4O8/c25-9-1-5(21(29)30)13-6(22(31)32)2-11(27)17-18-12(28)4-8(24(35)36)14-7(23(33)34)3-10(26)16(20(14)18)15(9)19(13)17/h1-4H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid?
1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 566.13 g/mol, XLogP of 7.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 14046948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).