2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid

C32H20O8 — CID 175483573

IUPAC2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)c(CCc5ccccc5)cc(c5ccc(C(=O)O)c1c25)c43
InChIInChI=1S/C32H20O8/c33-29(34)20-11-8-17-18-9-13-22(31(37)38)28-24(32(39)40)16(7-6-15-4-2-1-3-5-15)14-23(26(18)28)19-10-12-21(30(35)36)27(20)25(17)19/h1-5,8-14H,6-7H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyDSDUTXLLECURAP-UHFFFAOYSA-N
MW532.50 g/mol
LogP6.32
Rot. Bonds7

About 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid

2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid (PubChem CID 175483573) has the molecular formula C32H20O8 and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid
PubChem CID175483573
Molecular FormulaC32H20O8
Molecular Weight532.50 g/mol
Exact Mass532.12
IUPAC Name2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)c(CCc5ccccc5)cc(c5ccc(C(=O)O)c1c25)c43
InChIInChI=1S/C32H20O8/c33-29(34)20-11-8-17-18-9-13-22(31(37)38)28-24(32(39)40)16(7-6-15-4-2-1-3-5-15)14-23(26(18)28)19-10-12-21(30(35)36)27(20)25(17)19/h1-5,8-14H,6-7H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyDSDUTXLLECURAP-UHFFFAOYSA-N
XLogP6.32
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 56.32
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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Related Compounds

2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-amino-2-(2-phenylethyl)benzoic acid
CID 66690543
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid
CID 21265398
2-(2-phenylethyl)naphthalene-1-carboxylic acid
CID 18956874
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
CID 54491259
4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 123701745
anthracene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160688323
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid (CID 175483573) is 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid is O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)c(CCc5ccccc5)cc(c5ccc(C(=O)O)c1c25)c43.
What is the InChIKey of 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is DSDUTXLLECURAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20O8/c33-29(34)20-11-8-17-18-9-13-22(31(37)38)28-24(32(39)40)16(7-6-15-4-2-1-3-5-15)14-23(26(18)28)19-10-12-21(30(35)36)27(20)25(17)19/h1-5,8-14H,6-7H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid?
2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 532.50 g/mol, XLogP of 6.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 175483573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).