pentacene-2,6-dicarboxylic acid

C24H14O4 — CID 88551135

IUPACpentacene-2,6-dicarboxylic acid
SMILESO=C(O)c1ccc2cc3c(C(=O)O)c4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C24H14O4/c25-23(26)16-6-5-15-12-21-19(9-17(15)8-16)10-18-7-13-3-1-2-4-14(13)11-20(18)22(21)24(27)28/h1-12H,(H,25,26)(H,27,28)
InChIKeyWSDRKOIWBBJGGI-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.70
Rot. Bonds2

About pentacene-2,6-dicarboxylic acid

pentacene-2,6-dicarboxylic acid (PubChem CID 88551135) has the molecular formula C24H14O4 and a molecular weight of 366.37 g/mol. Its IUPAC name is pentacene-2,6-dicarboxylic acid.

Molecular Properties

Compound Namepentacene-2,6-dicarboxylic acid
PubChem CID88551135
Molecular FormulaC24H14O4
Molecular Weight366.37 g/mol
Exact Mass366.09
IUPAC Namepentacene-2,6-dicarboxylic acid
SMILESO=C(O)c1ccc2cc3c(C(=O)O)c4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C24H14O4/c25-23(26)16-6-5-15-12-21-19(9-17(15)8-16)10-18-7-13-3-1-2-4-14(13)11-20(18)22(21)24(27)28/h1-12H,(H,25,26)(H,27,28)
InChIKeyWSDRKOIWBBJGGI-UHFFFAOYSA-N
XLogP5.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bexarotene
CID 82146
Arotinoid acid
CID 5289501
9-Anthracenecarboxylic acid
CID 2201
1-Naphthoic acid
CID 6847
2,6-Naphthalenedicarboxylic acid
CID 14357
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
2-Naphthoic acid
CID 7123
Ahpn
CID 135411
[1,1'-Binaphthalene]-8,8'-dicarboxylic acid
CID 94908
Anigorufone
CID 636472
Bms-181156
CID 445576
Zinc naphthenate
CID 13879901

Frequently Asked Questions

What is the IUPAC name of pentacene-2,6-dicarboxylic acid?
The IUPAC name of pentacene-2,6-dicarboxylic acid (CID 88551135) is pentacene-2,6-dicarboxylic acid.
What is the SMILES notation for pentacene-2,6-dicarboxylic acid?
The canonical SMILES for pentacene-2,6-dicarboxylic acid is O=C(O)c1ccc2cc3c(C(=O)O)c4cc5ccccc5cc4cc3cc2c1.
What is the InChIKey of pentacene-2,6-dicarboxylic acid?
The InChIKey is WSDRKOIWBBJGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O4/c25-23(26)16-6-5-15-12-21-19(9-17(15)8-16)10-18-7-13-3-1-2-4-14(13)11-20(18)22(21)24(27)28/h1-12H,(H,25,26)(H,27,28).
What are the key properties of pentacene-2,6-dicarboxylic acid?
pentacene-2,6-dicarboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 5.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacene-2,6-dicarboxylic acid is sourced from PubChem (CID 88551135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).