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

C34H34N2O6 — CID 126743862

IUPAC9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCC(CC)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NC(CC)CC)c1c25)c43
InChIInChI=1S/C34H34N2O6/c1-5-17(6-2)35-31(37)23-13-9-19-21-11-15-25(33(39)40)30-26(34(41)42)16-12-22(28(21)30)20-10-14-24(29(23)27(19)20)32(38)36-18(7-3)8-4/h9-18H,5-8H2,1-4H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyCEDDJEFHAYJCMF-UHFFFAOYSA-N
MW566.65 g/mol
LogP6.97
Rot. Bonds10

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

9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid (PubChem CID 126743862) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid
PubChem CID126743862
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Name9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCC(CC)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NC(CC)CC)c1c25)c43
InChIInChI=1S/C34H34N2O6/c1-5-17(6-2)35-31(37)23-13-9-19-21-11-15-25(33(39)40)30-26(34(41)42)16-12-22(28(21)30)20-10-14-24(29(23)27(19)20)32(38)36-18(7-3)8-4/h9-18H,5-8H2,1-4H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
InChIKeyCEDDJEFHAYJCMF-UHFFFAOYSA-N
XLogP6.97
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.97
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 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid (CID 126743862) is 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid is CCC(CC)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NC(CC)CC)c1c25)c43.
What is the InChIKey of 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid?
The InChIKey is CEDDJEFHAYJCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-5-17(6-2)35-31(37)23-13-9-19-21-11-15-25(33(39)40)30-26(34(41)42)16-12-22(28(21)30)20-10-14-24(29(23)27(19)20)32(38)36-18(7-3)8-4/h9-18H,5-8H2,1-4H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42).
What are the key properties of 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid?
9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid has a molecular weight of 566.65 g/mol, XLogP of 6.97, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(pentan-3-ylcarbamoyl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 126743862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).