tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate

C48H58O8 — CID 59444892

IUPACtetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
SMILESCCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(C)c4cc5c(CCCC)c(C(=O)OC)c(C(=O)OC)c(CCCC)c5cc4c(C)c3cc12
InChIInChI=1S/C48H58O8/c1-11-15-19-29-37-23-33-27(5)35-25-39-31(21-17-13-3)43(47(51)55-9)44(48(52)56-10)32(22-18-14-4)40(39)26-36(35)28(6)34(33)24-38(37)30(20-16-12-2)42(46(50)54-8)41(29)45(49)53-7/h23-26H,11-22H2,1-10H3
InChIKeyNOWNKRKZENPZGB-UHFFFAOYSA-N
MW762.98 g/mol
LogP11.43
Rot. Bonds16

About tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate

tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate (PubChem CID 59444892) has the molecular formula C48H58O8 and a molecular weight of 762.98 g/mol. Its IUPAC name is tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
PubChem CID59444892
Molecular FormulaC48H58O8
Molecular Weight762.98 g/mol
Exact Mass762.41
IUPAC Nametetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
SMILESCCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(C)c4cc5c(CCCC)c(C(=O)OC)c(C(=O)OC)c(CCCC)c5cc4c(C)c3cc12
InChIInChI=1S/C48H58O8/c1-11-15-19-29-37-23-33-27(5)35-25-39-31(21-17-13-3)43(47(51)55-9)44(48(52)56-10)32(22-18-14-4)40(39)26-36(35)28(6)34(33)24-38(37)30(20-16-12-2)42(46(50)54-8)41(29)45(49)53-7/h23-26H,11-22H2,1-10H3
InChIKeyNOWNKRKZENPZGB-UHFFFAOYSA-N
XLogP11.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 511.43
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

dimethyl 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate
CID 89234267
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 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate
CID 101152709
dimethyl 4-butyl-6-methylpyridine-2,3-dicarboxylate
CID 44521370
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate
CID 101462889
dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940146
dimethyl 5-butyl-2-ethyl-4-hydroxybenzene-1,3-dicarboxylate
CID 42640367
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
methyl 5-bromo-2-butyl-3-hydroxybenzoate
CID 46845882

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate?
The IUPAC name of tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate (CID 59444892) is tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate?
The canonical SMILES for tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate is CCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(C)c4cc5c(CCCC)c(C(=O)OC)c(C(=O)OC)c(CCCC)c5cc4c(C)c3cc12.
What is the InChIKey of tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate?
The InChIKey is NOWNKRKZENPZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58O8/c1-11-15-19-29-37-23-33-27(5)35-25-39-31(21-17-13-3)43(47(51)55-9)44(48(52)56-10)32(22-18-14-4)40(39)26-36(35)28(6)34(33)24-38(37)30(20-16-12-2)42(46(50)54-8)41(29)45(49)53-7/h23-26H,11-22H2,1-10H3.
What are the key properties of tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate?
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate has a molecular weight of 762.98 g/mol, XLogP of 11.43, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate is sourced from PubChem (CID 59444892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).