9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid

C40H46N2O6 — CID 87104238

IUPAC9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCCCC)c1c25)c43
InChIInChI=1S/C40H46N2O6/c1-3-5-7-9-11-13-23-41-37(43)29-19-15-25-27-17-21-31(39(45)46)36-32(40(47)48)22-18-28(34(27)36)26-16-20-30(35(29)33(25)26)38(44)42-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48)
InChIKeyULYOATJQTYIRQV-UHFFFAOYSA-N
MW650.82 g/mol
LogP9.31
Rot. Bonds18

About 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid

9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid (PubChem CID 87104238) has the molecular formula C40H46N2O6 and a molecular weight of 650.82 g/mol. Its IUPAC name is 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid
PubChem CID87104238
Molecular FormulaC40H46N2O6
Molecular Weight650.82 g/mol
Exact Mass650.34
IUPAC Name9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCCCC)c1c25)c43
InChIInChI=1S/C40H46N2O6/c1-3-5-7-9-11-13-23-41-37(43)29-19-15-25-27-17-21-31(39(45)46)36-32(40(47)48)22-18-28(34(27)36)26-16-20-30(35(29)33(25)26)38(44)42-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48)
InChIKeyULYOATJQTYIRQV-UHFFFAOYSA-N
XLogP9.31
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid (CID 87104238) is 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid is CCCCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCCCC)c1c25)c43.
What is the InChIKey of 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid?
The InChIKey is ULYOATJQTYIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O6/c1-3-5-7-9-11-13-23-41-37(43)29-19-15-25-27-17-21-31(39(45)46)36-32(40(47)48)22-18-28(34(27)36)26-16-20-30(35(29)33(25)26)38(44)42-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48).
What are the key properties of 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid?
9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid has a molecular weight of 650.82 g/mol, XLogP of 9.31, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(octylcarbamoyl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 87104238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).