9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene

C32H24N2O6 — CID 175255963

IUPAC9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
SMILESCc1cccc(C)c1.NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(N)=O)c1c25)c43
InChIInChI=1S/C24H14N2O6.C8H10/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;1-7-4-3-5-8(2)6-7/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);3-6H,1-2H3
InChIKeyZFBSMAJXUJCDKB-UHFFFAOYSA-N
MW532.55 g/mol
LogP5.63
Rot. Bonds4

About 9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene

9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene (PubChem CID 175255963) has the molecular formula C32H24N2O6 and a molecular weight of 532.55 g/mol. Its IUPAC name is 9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene.

Molecular Properties

Compound Name9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
PubChem CID175255963
Molecular FormulaC32H24N2O6
Molecular Weight532.55 g/mol
Exact Mass532.16
IUPAC Name9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
SMILESCc1cccc(C)c1.NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(N)=O)c1c25)c43
InChIInChI=1S/C24H14N2O6.C8H10/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;1-7-4-3-5-8(2)6-7/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);3-6H,1-2H3
InChIKeyZFBSMAJXUJCDKB-UHFFFAOYSA-N
XLogP5.63
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 55.63
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-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
9,10-dicarbamoylperylene-3-carbonyl chloride
CID 87937117
7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
CID 141032207
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid
CID 159227382
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid
CID 134716553
5-carbamoyl-2-methyl-6-(3-methylanilino)pyridine-3-carboxylic acid
CID 3077601
12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid
CID 159517620
acetic acid;azane;1,3-xylene
CID 21426934
1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
CID 12714696
CID 175992554
CID 175992554

Frequently Asked Questions

What is the IUPAC name of 9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene?
The IUPAC name of 9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene (CID 175255963) is 9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene.
What is the SMILES notation for 9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene?
The canonical SMILES for 9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene is Cc1cccc(C)c1.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;1,3-xylene?
The InChIKey is ZFBSMAJXUJCDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O6.C8H10/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;1-7-4-3-5-8(2)6-7/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);3-6H,1-2H3.
What are the key properties of 9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene?
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene has a molecular weight of 532.55 g/mol, XLogP of 5.63, 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;1,3-xylene is sourced from PubChem (CID 175255963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).