9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid

C34H34N2O6 — CID 134716553

IUPAC9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid
SMILESCCC(CC)c1c(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(c1C(CC)CC)c23)c54
InChIInChI=1S/C34H34N2O6/c1-5-15(6-2)23-24(16(7-3)8-4)30(32(36)38)29-20(31(35)37)12-9-18-17-10-13-21(33(39)40)26-22(34(41)42)14-11-19(25(17)26)28(23)27(18)29/h9-16H,5-8H2,1-4H3,(H2,35,37)(H2,36,38)(H,39,40)(H,41,42)
InChIKeyKNMRHVGQSZTSQK-UHFFFAOYSA-N
MW566.65 g/mol
LogP7.14
Rot. Bonds10

About 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid

9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid (PubChem CID 134716553) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid
PubChem CID134716553
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Name9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid
SMILESCCC(CC)c1c(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(c1C(CC)CC)c23)c54
InChIInChI=1S/C34H34N2O6/c1-5-15(6-2)23-24(16(7-3)8-4)30(32(36)38)29-20(31(35)37)12-9-18-17-10-13-21(33(39)40)26-22(34(41)42)14-11-19(25(17)26)28(23)27(18)29/h9-16H,5-8H2,1-4H3,(H2,35,37)(H2,36,38)(H,39,40)(H,41,42)
InChIKeyKNMRHVGQSZTSQK-UHFFFAOYSA-N
XLogP7.14
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 57.14
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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Related Compounds

7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
CID 141032207
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
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
9-carbamoyl-10-(2-ethylhexylcarbamoyl)-1,8-difluoroperylene-3,4-dicarboxylic acid
CID 151355599
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
CID 54491259
CID 175900805
CID 175900805
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 150761596

Frequently Asked Questions

What is the IUPAC name of 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid (CID 134716553) is 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid is CCC(CC)c1c(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(c1C(CC)CC)c23)c54.
What is the InChIKey of 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid?
The InChIKey is KNMRHVGQSZTSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-5-15(6-2)23-24(16(7-3)8-4)30(32(36)38)29-20(31(35)37)12-9-18-17-10-13-21(33(39)40)26-22(34(41)42)14-11-19(25(17)26)28(23)27(18)29/h9-16H,5-8H2,1-4H3,(H2,35,37)(H2,36,38)(H,39,40)(H,41,42).
What are the key properties of 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid?
9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid has a molecular weight of 566.65 g/mol, XLogP of 7.14, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dicarbamoyl-7,8-di(pentan-3-yl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 134716553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).