bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate

C44H34F6O4 — CID 88925376

IUPACbis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(-c4ccc(C(F)(F)F)cc4)c4c(C(=O)OCC(C)C)ccc(c5ccc(-c6ccc(C(F)(F)F)cc6)c1c25)c43
InChIInChI=1S/C44H34F6O4/c1-23(2)21-53-41(51)35-19-17-33-32-16-14-30(26-7-11-28(12-8-26)44(48,49)50)38-36(42(52)54-22-24(3)4)20-18-34(40(32)38)31-15-13-29(37(35)39(31)33)25-5-9-27(10-6-25)43(45,46)47/h5-20,23-24H,21-22H2,1-4H3
InChIKeyQLKHJMHIOFCJJC-UHFFFAOYSA-N
MW740.74 g/mol
LogP12.73
Rot. Bonds8

About bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate

bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate (PubChem CID 88925376) has the molecular formula C44H34F6O4 and a molecular weight of 740.74 g/mol. Its IUPAC name is bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
PubChem CID88925376
Molecular FormulaC44H34F6O4
Molecular Weight740.74 g/mol
Exact Mass740.24
IUPAC Namebis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(-c4ccc(C(F)(F)F)cc4)c4c(C(=O)OCC(C)C)ccc(c5ccc(-c6ccc(C(F)(F)F)cc6)c1c25)c43
InChIInChI=1S/C44H34F6O4/c1-23(2)21-53-41(51)35-19-17-33-32-16-14-30(26-7-11-28(12-8-26)44(48,49)50)38-36(42(52)54-22-24(3)4)20-18-34(40(32)38)31-15-13-29(37(35)39(31)33)25-5-9-27(10-6-25)43(45,46)47/h5-20,23-24H,21-22H2,1-4H3
InChIKeyQLKHJMHIOFCJJC-UHFFFAOYSA-N
XLogP12.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.74
LogP ≤ 512.73
H-Bond Donors ≤ 50
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 bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate (CID 88925376) is bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate is CC(C)COC(=O)c1ccc2c3ccc(-c4ccc(C(F)(F)F)cc4)c4c(C(=O)OCC(C)C)ccc(c5ccc(-c6ccc(C(F)(F)F)cc6)c1c25)c43.
What is the InChIKey of bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The InChIKey is QLKHJMHIOFCJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F6O4/c1-23(2)21-53-41(51)35-19-17-33-32-16-14-30(26-7-11-28(12-8-26)44(48,49)50)38-36(42(52)54-22-24(3)4)20-18-34(40(32)38)31-15-13-29(37(35)39(31)33)25-5-9-27(10-6-25)43(45,46)47/h5-20,23-24H,21-22H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate has a molecular weight of 740.74 g/mol, XLogP of 12.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate is sourced from PubChem (CID 88925376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).