1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid

C32H24Cl4O8 — CID 150766906

IUPAC1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid
SMILESCCCCC(CC)Cc1c(C(=O)O)c2c(C(=O)O)cc(Cl)c3c4c(Cl)cc(C(=O)O)c5c(C(=O)O)cc(Cl)c(c(c1Cl)c23)c54
InChIInChI=1S/C32H24Cl4O8/c1-3-5-6-11(4-2)7-12-21(32(43)44)20-15(31(41)42)10-17(34)23-22-16(33)8-13(29(37)38)19-14(30(39)40)9-18(35)24(25(19)22)27(26(20)23)28(12)36/h8-11H,3-7H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyJZALVCAKCLJIFF-UHFFFAOYSA-N
MW678.35 g/mol
LogP9.90
Rot. Bonds10

About 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid

1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid (PubChem CID 150766906) has the molecular formula C32H24Cl4O8 and a molecular weight of 678.35 g/mol. Its IUPAC name is 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid
PubChem CID150766906
Molecular FormulaC32H24Cl4O8
Molecular Weight678.35 g/mol
Exact Mass676.02
IUPAC Name1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid
SMILESCCCCC(CC)Cc1c(C(=O)O)c2c(C(=O)O)cc(Cl)c3c4c(Cl)cc(C(=O)O)c5c(C(=O)O)cc(Cl)c(c(c1Cl)c23)c54
InChIInChI=1S/C32H24Cl4O8/c1-3-5-6-11(4-2)7-12-21(32(43)44)20-15(31(41)42)10-17(34)23-22-16(33)8-13(29(37)38)19-14(30(39)40)9-18(35)24(25(19)22)27(26(20)23)28(12)36/h8-11H,3-7H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyJZALVCAKCLJIFF-UHFFFAOYSA-N
XLogP9.90
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.35
LogP ≤ 59.90
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-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid (CID 150766906) is 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid is CCCCC(CC)Cc1c(C(=O)O)c2c(C(=O)O)cc(Cl)c3c4c(Cl)cc(C(=O)O)c5c(C(=O)O)cc(Cl)c(c(c1Cl)c23)c54.
What is the InChIKey of 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is JZALVCAKCLJIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl4O8/c1-3-5-6-11(4-2)7-12-21(32(43)44)20-15(31(41)42)10-17(34)23-22-16(33)8-13(29(37)38)19-14(30(39)40)9-18(35)24(25(19)22)27(26(20)23)28(12)36/h8-11H,3-7H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid?
1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 678.35 g/mol, XLogP of 9.90, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,7,12-tetrachloro-2-(2-ethylhexyl)perylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 150766906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).