9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid

C32H28F2N2O6 — CID 151355599

IUPAC9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid
SMILESCCCCC(CC)CNC(=O)c1ccc2c3c(F)cc(C(=O)O)c4c(C(=O)O)ccc(c5cc(F)c(C(N)=O)c1c52)c43
InChIInChI=1S/C32H28F2N2O6/c1-3-5-6-14(4-2)13-36-30(38)17-9-8-16-23-19(11-22(34)28(27(17)23)29(35)37)15-7-10-18(31(39)40)24-20(32(41)42)12-21(33)25(16)26(15)24/h7-12,14H,3-6,13H2,1-2H3,(H2,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyONKFMCLHOBMGJE-UHFFFAOYSA-N
MW574.58 g/mol
LogP6.46
Rot. Bonds10

About 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid

9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid (PubChem CID 151355599) has the molecular formula C32H28F2N2O6 and a molecular weight of 574.58 g/mol. Its IUPAC name is 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid
PubChem CID151355599
Molecular FormulaC32H28F2N2O6
Molecular Weight574.58 g/mol
Exact Mass574.19
IUPAC Name9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid
SMILESCCCCC(CC)CNC(=O)c1ccc2c3c(F)cc(C(=O)O)c4c(C(=O)O)ccc(c5cc(F)c(C(N)=O)c1c52)c43
InChIInChI=1S/C32H28F2N2O6/c1-3-5-6-14(4-2)13-36-30(38)17-9-8-16-23-19(11-22(34)28(27(17)23)29(35)37)15-7-10-18(31(39)40)24-20(32(41)42)12-21(33)25(16)26(15)24/h7-12,14H,3-6,13H2,1-2H3,(H2,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyONKFMCLHOBMGJE-UHFFFAOYSA-N
XLogP6.46
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 56.46
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'}

Analyze 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 150761596
9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid
CID 159227382
9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87793298
1-N,5-N-didodecyl-2-N,4-N-bis(2-ethylhexyl)benzene-1,2,4,5-tetracarboxamide
CID 122598400
2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide
CID 146329871
N-[(2S)-2-ethylhexyl]-2-iodo-4-methylbenzamide
CID 100527557
9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid
CID 175230711
2-(2-ethylhexylcarbamoyl)thiophene-3-carboxylic acid
CID 135271179
5-chloro-N-(2-ethylhexyl)-2-hydroxybenzamide
CID 14692803
N-(2-ethylhexyl)-2-hydroxybenzamide
CID 66524068
2-(2-ethylhexylcarbamoyl)pyridine-3-carboxylic acid
CID 63614926
benzene-1,2,4-tricarboxylic acid;bis(2-ethylhexyl) benzene-1,4-dicarboxylate
CID 174956953

Frequently Asked Questions

What is the IUPAC name of 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid?
The IUPAC name of 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid (CID 151355599) is 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid?
The canonical SMILES for 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid is CCCCC(CC)CNC(=O)c1ccc2c3c(F)cc(C(=O)O)c4c(C(=O)O)ccc(c5cc(F)c(C(N)=O)c1c52)c43.
What is the InChIKey of 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid?
The InChIKey is ONKFMCLHOBMGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N2O6/c1-3-5-6-14(4-2)13-36-30(38)17-9-8-16-23-19(11-22(34)28(27(17)23)29(35)37)15-7-10-18(31(39)40)24-20(32(41)42)12-21(33)25(16)26(15)24/h7-12,14H,3-6,13H2,1-2H3,(H2,35,37)(H,36,38)(H,39,40)(H,41,42).
What are the key properties of 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid?
9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid has a molecular weight of 574.58 g/mol, XLogP of 6.46, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid is sourced from PubChem (CID 151355599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).