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

C50H66N2O6 — CID 57356943

IUPAC9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCCCCCCCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCCCCCCCCC)c1c25)c43
InChIInChI=1S/C50H66N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-51-47(53)39-29-25-35-37-27-31-41(49(55)56)46-42(50(57)58)32-28-38(44(37)46)36-26-30-40(45(39)43(35)36)48(54)52-34-24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-34H2,1-2H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58)
InChIKeyKCFJBSHSBHBWBI-UHFFFAOYSA-N
MW791.09 g/mol
LogP13.22
Rot. Bonds28

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

9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid (PubChem CID 57356943) has the molecular formula C50H66N2O6 and a molecular weight of 791.09 g/mol. Its IUPAC name is 9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid
PubChem CID57356943
Molecular FormulaC50H66N2O6
Molecular Weight791.09 g/mol
Exact Mass790.49
IUPAC Name9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCCCCCCCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCCCCCCCCC)c1c25)c43
InChIInChI=1S/C50H66N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-51-47(53)39-29-25-35-37-27-31-41(49(55)56)46-42(50(57)58)32-28-38(44(37)46)36-26-30-40(45(39)43(35)36)48(54)52-34-24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-34H2,1-2H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58)
InChIKeyKCFJBSHSBHBWBI-UHFFFAOYSA-N
XLogP13.22
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.09
LogP ≤ 513.22
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(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid (CID 57356943) is 9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid is CCCCCCCCCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCCCCCCCCC)c1c25)c43.
What is the InChIKey of 9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid?
The InChIKey is KCFJBSHSBHBWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-51-47(53)39-29-25-35-37-27-31-41(49(55)56)46-42(50(57)58)32-28-38(44(37)46)36-26-30-40(45(39)43(35)36)48(54)52-34-24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-34H2,1-2H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58).
What are the key properties of 9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid?
9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid has a molecular weight of 791.09 g/mol, XLogP of 13.22, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(tridecylcarbamoyl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 57356943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).