5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid

C36H20O8 — CID 88716926

IUPAC5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c2c(C(=O)O)c(-c3ccccc3)c(-c3ccccc3)c3c4cccc5cccc(c(c1C(=O)O)c23)c54
InChIInChI=1S/C36H20O8/c37-33(38)29-24(19-11-5-2-6-12-19)23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26-27(25)28(29)31(35(41)42)32(36(43)44)30(26)34(39)40/h1-16H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyLCDPPWPUTDPMLQ-UHFFFAOYSA-N
MW580.55 g/mol
LogP7.86
Rot. Bonds6

About 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid

5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid (PubChem CID 88716926) has the molecular formula C36H20O8 and a molecular weight of 580.55 g/mol. Its IUPAC name is 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid
PubChem CID88716926
Molecular FormulaC36H20O8
Molecular Weight580.55 g/mol
Exact Mass580.12
IUPAC Name5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c2c(C(=O)O)c(-c3ccccc3)c(-c3ccccc3)c3c4cccc5cccc(c(c1C(=O)O)c23)c54
InChIInChI=1S/C36H20O8/c37-33(38)29-24(19-11-5-2-6-12-19)23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26-27(25)28(29)31(35(41)42)32(36(43)44)30(26)34(39)40/h1-16H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyLCDPPWPUTDPMLQ-UHFFFAOYSA-N
XLogP7.86
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 57.86
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 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid (CID 88716926) is 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid is O=C(O)c1c(C(=O)O)c2c(C(=O)O)c(-c3ccccc3)c(-c3ccccc3)c3c4cccc5cccc(c(c1C(=O)O)c23)c54.
What is the InChIKey of 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid?
The InChIKey is LCDPPWPUTDPMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20O8/c37-33(38)29-24(19-11-5-2-6-12-19)23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26-27(25)28(29)31(35(41)42)32(36(43)44)30(26)34(39)40/h1-16H,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid?
5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid has a molecular weight of 580.55 g/mol, XLogP of 7.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 88716926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).