dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate

C48H62O8 — CID 89234267

IUPACdimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate
SMILESCCCCc1c(COOC)c(COOC)c(CCCC)c2cc3c(C)c4cc5c(CCCC)c(C(=O)OC)c(C(=O)OC)c(CCCC)c5cc4c(C)c3cc12
InChIInChI=1S/C48H62O8/c1-11-15-19-31-39-23-35-29(5)37-25-41-33(21-17-13-3)45(47(49)51-7)46(48(50)52-8)34(22-18-14-4)42(41)26-38(37)30(6)36(35)24-40(39)32(20-16-12-2)44(28-56-54-10)43(31)27-55-53-9/h23-26H,11-22,27-28H2,1-10H3
InChIKeyBXYOFTYTDBCJJQ-UHFFFAOYSA-N
MW767.02 g/mol
LogP12.02
Rot. Bonds20

About dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate

dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate (PubChem CID 89234267) has the molecular formula C48H62O8 and a molecular weight of 767.02 g/mol. Its IUPAC name is dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate
PubChem CID89234267
Molecular FormulaC48H62O8
Molecular Weight767.02 g/mol
Exact Mass766.44
IUPAC Namedimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate
SMILESCCCCc1c(COOC)c(COOC)c(CCCC)c2cc3c(C)c4cc5c(CCCC)c(C(=O)OC)c(C(=O)OC)c(CCCC)c5cc4c(C)c3cc12
InChIInChI=1S/C48H62O8/c1-11-15-19-31-39-23-35-29(5)37-25-41-33(21-17-13-3)45(47(49)51-7)46(48(50)52-8)34(22-18-14-4)42(41)26-38(37)30(6)36(35)24-40(39)32(20-16-12-2)44(28-56-54-10)43(31)27-55-53-9/h23-26H,11-22,27-28H2,1-10H3
InChIKeyBXYOFTYTDBCJJQ-UHFFFAOYSA-N
XLogP12.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.02
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate with MolForge

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Related Compounds

tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
CID 11974568
dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940268
dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940146
methyl 2,3-dimethyl-6-(methylperoxymethyl)benzoate
CID 18713679
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate
CID 101152709
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
dimethyl 4-butyl-6-methylpyridine-2,3-dicarboxylate
CID 44521370
tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate
CID 101462889
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate (CID 89234267) is dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate is CCCCc1c(COOC)c(COOC)c(CCCC)c2cc3c(C)c4cc5c(CCCC)c(C(=O)OC)c(C(=O)OC)c(CCCC)c5cc4c(C)c3cc12.
What is the InChIKey of dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate?
The InChIKey is BXYOFTYTDBCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62O8/c1-11-15-19-31-39-23-35-29(5)37-25-41-33(21-17-13-3)45(47(49)51-7)46(48(50)52-8)34(22-18-14-4)42(41)26-38(37)30(6)36(35)24-40(39)32(20-16-12-2)44(28-56-54-10)43(31)27-55-53-9/h23-26H,11-22,27-28H2,1-10H3.
What are the key properties of dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate?
dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate has a molecular weight of 767.02 g/mol, XLogP of 12.02, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate is sourced from PubChem (CID 89234267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).