dimethyl picene-13,14-dicarboxylate

C26H18O4 — CID 101053496

IUPACdimethyl picene-13,14-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccc2c2ccc3ccccc3c12
InChIInChI=1S/C26H18O4/c1-29-25(27)23-21-17-9-5-3-7-15(17)11-13-19(21)20-14-12-16-8-4-6-10-18(16)22(20)24(23)26(28)30-2/h3-14H,1-2H3
InChIKeyOPRSEFLKGYCATQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.87
Rot. Bonds2

About dimethyl picene-13,14-dicarboxylate

dimethyl picene-13,14-dicarboxylate (PubChem CID 101053496) has the molecular formula C26H18O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is dimethyl picene-13,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl picene-13,14-dicarboxylate
PubChem CID101053496
Molecular FormulaC26H18O4
Molecular Weight394.43 g/mol
Exact Mass394.12
IUPAC Namedimethyl picene-13,14-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3ccc2c2ccc3ccccc3c12
InChIInChI=1S/C26H18O4/c1-29-25(27)23-21-17-9-5-3-7-15(17)11-13-19(21)20-14-12-16-8-4-6-10-18(16)22(20)24(23)26(28)30-2/h3-14H,1-2H3
InChIKeyOPRSEFLKGYCATQ-UHFFFAOYSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
methyl 3-hydroxyphenanthrene-4-carboxylate
CID 89028786
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
dimethyl hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene-2,3-dicarboxylate
CID 11337531
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
methyl 2-(2-methylpropyl)naphthalene-1-carboxylate
CID 141020633
methyl 2-[(2-hydroxyphenyl)methyl]naphthalene-1-carboxylate
CID 15483504
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
CID 22412475
dimethyl 3,4-dimethylnaphthalene-1,2-dicarboxylate
CID 151167949
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110

Frequently Asked Questions

What is the IUPAC name of dimethyl picene-13,14-dicarboxylate?
The IUPAC name of dimethyl picene-13,14-dicarboxylate (CID 101053496) is dimethyl picene-13,14-dicarboxylate.
What is the SMILES notation for dimethyl picene-13,14-dicarboxylate?
The canonical SMILES for dimethyl picene-13,14-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3ccccc3ccc2c2ccc3ccccc3c12.
What is the InChIKey of dimethyl picene-13,14-dicarboxylate?
The InChIKey is OPRSEFLKGYCATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4/c1-29-25(27)23-21-17-9-5-3-7-15(17)11-13-19(21)20-14-12-16-8-4-6-10-18(16)22(20)24(23)26(28)30-2/h3-14H,1-2H3.
What are the key properties of dimethyl picene-13,14-dicarboxylate?
dimethyl picene-13,14-dicarboxylate has a molecular weight of 394.43 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl picene-13,14-dicarboxylate is sourced from PubChem (CID 101053496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).