bis(4-pentylphenyl) perylene-3,9-dicarboxylate

C44H40O4 — CID 118488477

IUPACbis(4-pentylphenyl) perylene-3,9-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc3c4cccc5c(C(=O)Oc6ccc(CCCCC)cc6)ccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C44H40O4/c1-3-5-7-11-29-17-21-31(22-18-29)47-43(45)39-27-25-37-34-14-10-16-36-40(28-26-38(42(34)36)33-13-9-15-35(39)41(33)37)44(46)48-32-23-19-30(20-24-32)12-8-6-4-2/h9-10,13-28H,3-8,11-12H2,1-2H3
InChIKeyDLWMDHFRJUADMY-UHFFFAOYSA-N
MW632.80 g/mol
LogP11.64
Rot. Bonds12

About bis(4-pentylphenyl) perylene-3,9-dicarboxylate

bis(4-pentylphenyl) perylene-3,9-dicarboxylate (PubChem CID 118488477) has the molecular formula C44H40O4 and a molecular weight of 632.80 g/mol. Its IUPAC name is bis(4-pentylphenyl) perylene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis(4-pentylphenyl) perylene-3,9-dicarboxylate
PubChem CID118488477
Molecular FormulaC44H40O4
Molecular Weight632.80 g/mol
Exact Mass632.29
IUPAC Namebis(4-pentylphenyl) perylene-3,9-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc3c4cccc5c(C(=O)Oc6ccc(CCCCC)cc6)ccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C44H40O4/c1-3-5-7-11-29-17-21-31(22-18-29)47-43(45)39-27-25-37-34-14-10-16-36-40(28-26-38(42(34)36)33-13-9-15-35(39)41(33)37)44(46)48-32-23-19-30(20-24-32)12-8-6-4-2/h9-10,13-28H,3-8,11-12H2,1-2H3
InChIKeyDLWMDHFRJUADMY-UHFFFAOYSA-N
XLogP11.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze bis(4-pentylphenyl) 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

Related Compounds

(4-pentylphenyl) 2-propylbenzoate
CID 135341256
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-decylphenyl) acetate
CID 57064765
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 100942590
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059

Frequently Asked Questions

What is the IUPAC name of bis(4-pentylphenyl) perylene-3,9-dicarboxylate?
The IUPAC name of bis(4-pentylphenyl) perylene-3,9-dicarboxylate (CID 118488477) is bis(4-pentylphenyl) perylene-3,9-dicarboxylate.
What is the SMILES notation for bis(4-pentylphenyl) perylene-3,9-dicarboxylate?
The canonical SMILES for bis(4-pentylphenyl) perylene-3,9-dicarboxylate is CCCCCc1ccc(OC(=O)c2ccc3c4cccc5c(C(=O)Oc6ccc(CCCCC)cc6)ccc(c6cccc2c63)c54)cc1.
What is the InChIKey of bis(4-pentylphenyl) perylene-3,9-dicarboxylate?
The InChIKey is DLWMDHFRJUADMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O4/c1-3-5-7-11-29-17-21-31(22-18-29)47-43(45)39-27-25-37-34-14-10-16-36-40(28-26-38(42(34)36)33-13-9-15-35(39)41(33)37)44(46)48-32-23-19-30(20-24-32)12-8-6-4-2/h9-10,13-28H,3-8,11-12H2,1-2H3.
What are the key properties of bis(4-pentylphenyl) perylene-3,9-dicarboxylate?
bis(4-pentylphenyl) perylene-3,9-dicarboxylate has a molecular weight of 632.80 g/mol, XLogP of 11.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pentylphenyl) perylene-3,9-dicarboxylate is sourced from PubChem (CID 118488477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).