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

C34H28N4O6 — CID 150761596

IUPAC9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCCC(CC)CNC(=O)c1ccc2c3c(C#N)cc(C(=O)O)c4c(C(=O)O)ccc(c5cc(C#N)c(C(N)=O)c1c52)c43
InChIInChI=1S/C34H28N4O6/c1-3-5-6-16(4-2)15-38-32(40)21-9-8-20-25-17(13-35)12-24(34(43)44)28-22(33(41)42)10-7-19(29(25)28)23-11-18(14-36)26(31(37)39)30(21)27(20)23/h7-12,16H,3-6,15H2,1-2H3,(H2,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyJXYIILBGLCLAKJ-UHFFFAOYSA-N
MW588.62 g/mol
LogP5.92
Rot. Bonds10

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

9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid (PubChem CID 150761596) has the molecular formula C34H28N4O6 and a molecular weight of 588.62 g/mol. Its IUPAC name is 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid
PubChem CID150761596
Molecular FormulaC34H28N4O6
Molecular Weight588.62 g/mol
Exact Mass588.20
IUPAC Name9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCCC(CC)CNC(=O)c1ccc2c3c(C#N)cc(C(=O)O)c4c(C(=O)O)ccc(c5cc(C#N)c(C(N)=O)c1c52)c43
InChIInChI=1S/C34H28N4O6/c1-3-5-6-16(4-2)15-38-32(40)21-9-8-20-25-17(13-35)12-24(34(43)44)28-22(33(41)42)10-7-19(29(25)28)23-11-18(14-36)26(31(37)39)30(21)27(20)23/h7-12,16H,3-6,15H2,1-2H3,(H2,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyJXYIILBGLCLAKJ-UHFFFAOYSA-N
XLogP5.92
TPSA194.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid
CID 151355599
9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid
CID 159227382
9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid
CID 175230711
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
9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87793298
carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid
CID 174755089
N-[(2S)-2-ethylhexyl]-2-iodo-4-methylbenzamide
CID 100527557
2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
CID 2286765
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

Frequently Asked Questions

What is the IUPAC name of 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid (CID 150761596) is 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid is CCCCC(CC)CNC(=O)c1ccc2c3c(C#N)cc(C(=O)O)c4c(C(=O)O)ccc(c5cc(C#N)c(C(N)=O)c1c52)c43.
What is the InChIKey of 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid?
The InChIKey is JXYIILBGLCLAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O6/c1-3-5-6-16(4-2)15-38-32(40)21-9-8-20-25-17(13-35)12-24(34(43)44)28-22(33(41)42)10-7-19(29(25)28)23-11-18(14-36)26(31(37)39)30(21)27(20)23/h7-12,16H,3-6,15H2,1-2H3,(H2,37,39)(H,38,40)(H,41,42)(H,43,44).
What are the key properties of 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid?
9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid has a molecular weight of 588.62 g/mol, XLogP of 5.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 150761596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).