3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid

C26H18N2O6 — CID 88509875

IUPAC3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid
SMILESCNC(=O)c1ccc2c3ccc(C(=O)O)c4cccc(c5cc(C(=O)O)c(C(=O)NC)c1c25)c43
InChIInChI=1S/C26H18N2O6/c1-27-23(29)16-9-7-14-13-6-8-15(25(31)32)11-4-3-5-12(19(11)13)17-10-18(26(33)34)22(24(30)28-2)21(16)20(14)17/h3-10H,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyBPQGBRJCIMCEGF-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.85
Rot. Bonds4

About 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid

3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid (PubChem CID 88509875) has the molecular formula C26H18N2O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid
PubChem CID88509875
Molecular FormulaC26H18N2O6
Molecular Weight454.44 g/mol
Exact Mass454.12
IUPAC Name3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid
SMILESCNC(=O)c1ccc2c3ccc(C(=O)O)c4cccc(c5cc(C(=O)O)c(C(=O)NC)c1c25)c43
InChIInChI=1S/C26H18N2O6/c1-27-23(29)16-9-7-14-13-6-8-15(25(31)32)11-4-3-5-12(19(11)13)17-10-18(26(33)34)22(24(30)28-2)21(16)20(14)17/h3-10H,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyBPQGBRJCIMCEGF-UHFFFAOYSA-N
XLogP3.85
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.85
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 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid?
The IUPAC name of 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid (CID 88509875) is 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid.
What is the SMILES notation for 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid?
The canonical SMILES for 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid is CNC(=O)c1ccc2c3ccc(C(=O)O)c4cccc(c5cc(C(=O)O)c(C(=O)NC)c1c25)c43.
What is the InChIKey of 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid?
The InChIKey is BPQGBRJCIMCEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6/c1-27-23(29)16-9-7-14-13-6-8-15(25(31)32)11-4-3-5-12(19(11)13)17-10-18(26(33)34)22(24(30)28-2)21(16)20(14)17/h3-10H,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid?
3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid has a molecular weight of 454.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylcarbamoyl)perylene-2,9-dicarboxylic acid is sourced from PubChem (CID 88509875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).