9,10-dicarbamoylperylene-3,4-dicarboxylic acid

C24H14N2O6 — CID 53249739

IUPAC9,10-dicarbamoylperylene-3,4-dicarboxylic acid
SMILESNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(N)=O)c1c25)c43
InChIInChI=1S/C24H14N2O6/c25-21(27)13-5-1-9-11-3-7-15(23(29)30)20-16(24(31)32)8-4-12(18(11)20)10-2-6-14(22(26)28)19(13)17(9)10/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32)
InChIKeyPONZBUKBFVIXOD-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.33
Rot. Bonds4

About 9,10-dicarbamoylperylene-3,4-dicarboxylic acid

9,10-dicarbamoylperylene-3,4-dicarboxylic acid (PubChem CID 53249739) has the molecular formula C24H14N2O6 and a molecular weight of 426.38 g/mol. Its IUPAC name is 9,10-dicarbamoylperylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-dicarbamoylperylene-3,4-dicarboxylic acid
PubChem CID53249739
Molecular FormulaC24H14N2O6
Molecular Weight426.38 g/mol
Exact Mass426.09
IUPAC Name9,10-dicarbamoylperylene-3,4-dicarboxylic acid
SMILESNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(N)=O)c1c25)c43
InChIInChI=1S/C24H14N2O6/c25-21(27)13-5-1-9-11-3-7-15(23(29)30)20-16(24(31)32)8-4-12(18(11)20)10-2-6-14(22(26)28)19(13)17(9)10/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32)
InChIKeyPONZBUKBFVIXOD-UHFFFAOYSA-N
XLogP3.33
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.33
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

3,4,9,10-Perylenetetracarboxylic acid
CID 66474
5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid
CID 5287459
8-Carbamoylnaphthalene-1-carboxylic acid
CID 2777172
3-carbamoyl-5-[3-(3-methylphenyl)phenyl]benzoic Acid
CID 10687946
3-[3-(4-Tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid
CID 10690749
3-carbamoyl-5-[3-(4-methylphenyl)phenyl]benzoic Acid
CID 10830342
3-(5-Benzyl-2-carbamoylphenyl)benzoic acid
CID 141721991
3-Carbamoyl-5-{3-[4-(trifluoromethyl)phenyl]phenyl}benzoic acid
CID 10643787
3-Carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]phenyl}benzoic acid
CID 10691466
3-Carbamoyl-5-[4-(4-methylphenyl)phenyl]benzoic acid
CID 23647298
3-[4-(4-Tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid
CID 10738106
3-carbamoyl-5-(3-phenylphenyl)benzoic Acid
CID 10852951

Frequently Asked Questions

What is the IUPAC name of 9,10-dicarbamoylperylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-dicarbamoylperylene-3,4-dicarboxylic acid (CID 53249739) is 9,10-dicarbamoylperylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-dicarbamoylperylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-dicarbamoylperylene-3,4-dicarboxylic acid is NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(N)=O)c1c25)c43.
What is the InChIKey of 9,10-dicarbamoylperylene-3,4-dicarboxylic acid?
The InChIKey is PONZBUKBFVIXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O6/c25-21(27)13-5-1-9-11-3-7-15(23(29)30)20-16(24(31)32)8-4-12(18(11)20)10-2-6-14(22(26)28)19(13)17(9)10/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32).
What are the key properties of 9,10-dicarbamoylperylene-3,4-dicarboxylic acid?
9,10-dicarbamoylperylene-3,4-dicarboxylic acid has a molecular weight of 426.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dicarbamoylperylene-3,4-dicarboxylic acid is sourced from PubChem (CID 53249739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).