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

C32H30N2O6 — CID 87756017

IUPAC9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCC(C)(C)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NC(C)(C)C)c1c25)c43
InChIInChI=1S/C32H30N2O6/c1-31(2,3)33-27(35)19-11-7-15-17-9-13-21(29(37)38)26-22(30(39)40)14-10-18(24(17)26)16-8-12-20(25(19)23(15)16)28(36)34-32(4,5)6/h7-14H,1-6H3,(H,33,35)(H,34,36)(H,37,38)(H,39,40)
InChIKeyYEWFSZLZOUDQIO-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.19
Rot. Bonds4

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

9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid (PubChem CID 87756017) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid
PubChem CID87756017
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Name9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCC(C)(C)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NC(C)(C)C)c1c25)c43
InChIInChI=1S/C32H30N2O6/c1-31(2,3)33-27(35)19-11-7-15-17-9-13-21(29(37)38)26-22(30(39)40)14-10-18(24(17)26)16-8-12-20(25(19)23(15)16)28(36)34-32(4,5)6/h7-14H,1-6H3,(H,33,35)(H,34,36)(H,37,38)(H,39,40)
InChIKeyYEWFSZLZOUDQIO-UHFFFAOYSA-N
XLogP6.19
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.19
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

9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87793298
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
CID 175992554
CID 175992554
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 102479153
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
N-tert-butyl-2-hydroxybenzamide
CID 139189948
1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
CID 12714696
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
4-[4-(tert-butylcarbamoyl)benzoyl]benzoic acid
CID 10892724
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid (CID 87756017) is 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid is CC(C)(C)NC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NC(C)(C)C)c1c25)c43.
What is the InChIKey of 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid?
The InChIKey is YEWFSZLZOUDQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-31(2,3)33-27(35)19-11-7-15-17-9-13-21(29(37)38)26-22(30(39)40)14-10-18(24(17)26)16-8-12-20(25(19)23(15)16)28(36)34-32(4,5)6/h7-14H,1-6H3,(H,33,35)(H,34,36)(H,37,38)(H,39,40).
What are the key properties of 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid?
9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid has a molecular weight of 538.60 g/mol, XLogP of 6.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 87756017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).