tetraethyl pentacene-2,3,9,10-tetracarboxylate

C34H30O8 — CID 102587612

IUPACtetraethyl pentacene-2,3,9,10-tetracarboxylate
SMILESCCOC(=O)c1cc2cc3cc4cc5cc(C(=O)OCC)c(C(=O)OCC)cc5cc4cc3cc2cc1C(=O)OCC
InChIInChI=1S/C34H30O8/c1-5-39-31(35)27-15-23-11-19-9-21-13-25-17-29(33(37)41-7-3)30(34(38)42-8-4)18-26(25)14-22(21)10-20(19)12-24(23)16-28(27)32(36)40-6-2/h9-18H,5-8H2,1-4H3
InChIKeyCATLWASQVOKWEJ-UHFFFAOYSA-N
MW566.61 g/mol
LogP7.01
Rot. Bonds8

About tetraethyl pentacene-2,3,9,10-tetracarboxylate

tetraethyl pentacene-2,3,9,10-tetracarboxylate (PubChem CID 102587612) has the molecular formula C34H30O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is tetraethyl pentacene-2,3,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl pentacene-2,3,9,10-tetracarboxylate
PubChem CID102587612
Molecular FormulaC34H30O8
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC Nametetraethyl pentacene-2,3,9,10-tetracarboxylate
SMILESCCOC(=O)c1cc2cc3cc4cc5cc(C(=O)OCC)c(C(=O)OCC)cc5cc4cc3cc2cc1C(=O)OCC
InChIInChI=1S/C34H30O8/c1-5-39-31(35)27-15-23-11-19-9-21-13-25-17-29(33(37)41-7-3)30(34(38)42-8-4)18-26(25)14-22(21)10-20(19)12-24(23)16-28(27)32(36)40-6-2/h9-18H,5-8H2,1-4H3
InChIKeyCATLWASQVOKWEJ-UHFFFAOYSA-N
XLogP7.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

diethyl phthalazine-6,7-dicarboxylate
CID 13115748
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 3-(acetyloxymethyl)pentacene-2-carboxylate
CID 122214946
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 2,3,5-tribromobenzoate
CID 112694304
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate
CID 44556988

Frequently Asked Questions

What is the IUPAC name of tetraethyl pentacene-2,3,9,10-tetracarboxylate?
The IUPAC name of tetraethyl pentacene-2,3,9,10-tetracarboxylate (CID 102587612) is tetraethyl pentacene-2,3,9,10-tetracarboxylate.
What is the SMILES notation for tetraethyl pentacene-2,3,9,10-tetracarboxylate?
The canonical SMILES for tetraethyl pentacene-2,3,9,10-tetracarboxylate is CCOC(=O)c1cc2cc3cc4cc5cc(C(=O)OCC)c(C(=O)OCC)cc5cc4cc3cc2cc1C(=O)OCC.
What is the InChIKey of tetraethyl pentacene-2,3,9,10-tetracarboxylate?
The InChIKey is CATLWASQVOKWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O8/c1-5-39-31(35)27-15-23-11-19-9-21-13-25-17-29(33(37)41-7-3)30(34(38)42-8-4)18-26(25)14-22(21)10-20(19)12-24(23)16-28(27)32(36)40-6-2/h9-18H,5-8H2,1-4H3.
What are the key properties of tetraethyl pentacene-2,3,9,10-tetracarboxylate?
tetraethyl pentacene-2,3,9,10-tetracarboxylate has a molecular weight of 566.61 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl pentacene-2,3,9,10-tetracarboxylate is sourced from PubChem (CID 102587612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).