tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate

C68H96O8Si2 — CID 101462889

IUPACtetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate
SMILESCCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc5c(cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc12)C(CCCC)(C(=O)OC)C=CC5(CCCC)C(=O)OC
InChIInChI=1S/C68H96O8Si2/c1-21-25-29-51-55-39-53-49(31-37-77(43(5)6,44(7)8)45(9)10)57-41-59-60(68(34-28-24-4,66(72)76-20)36-35-67(59,33-27-23-3)65(71)75-19)42-58(57)50(32-38-78(46(11)12,47(13)14)48(15)16)54(53)40-56(55)52(30-26-22-2)62(64(70)74-18)61(51)63(69)73-17/h35-36,39-48H,21-30,33-34H2,1-20H3
InChIKeyWMGZWOWZMXWRCU-UHFFFAOYSA-N
MW1097.68 g/mol
LogP17.32
Rot. Bonds22

About tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate

tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate (PubChem CID 101462889) has the molecular formula C68H96O8Si2 and a molecular weight of 1097.68 g/mol. Its IUPAC name is tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate
PubChem CID101462889
Molecular FormulaC68H96O8Si2
Molecular Weight1097.68 g/mol
Exact Mass1096.66
IUPAC Nametetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate
SMILESCCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc5c(cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc12)C(CCCC)(C(=O)OC)C=CC5(CCCC)C(=O)OC
InChIInChI=1S/C68H96O8Si2/c1-21-25-29-51-55-39-53-49(31-37-77(43(5)6,44(7)8)45(9)10)57-41-59-60(68(34-28-24-4,66(72)76-20)36-35-67(59,33-27-23-3)65(71)75-19)42-58(57)50(32-38-78(46(11)12,47(13)14)48(15)16)54(53)40-56(55)52(30-26-22-2)62(64(70)74-18)61(51)63(69)73-17/h35-36,39-48H,21-30,33-34H2,1-20H3
InChIKeyWMGZWOWZMXWRCU-UHFFFAOYSA-N
XLogP17.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.68
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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 1,4,8,11-tetrabutyl-6,13-dimethyl-9,10-bis(methylperoxymethyl)pentacene-2,3-dicarboxylate
CID 89234267
dimethyl 1,4-dibutyl-6,11-bis(2-methylpropyl)-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940146
3-[9-(3-hydroxyprop-1-ynyl)-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]prop-2-yn-1-ol
CID 23583296
dimethyl 1,4-dibutyl-6,11-dipropyl-5,12-dihydrotetracene-2,3-dicarboxylate
CID 139940268
dimethyl 4-butyl-6-methylpyridine-2,3-dicarboxylate
CID 44521370
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
2-[2,6-bis(5-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 87430763
methyl 2-methyl-4-pentoxy-6-propylbenzoate
CID 143015435
dimethyl 1,4,6,11-tetrabutyl-5,7,8,9,10,12-hexahydrotetracene-2,3-dicarboxylate
CID 101152709
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate?
The IUPAC name of tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate (CID 101462889) is tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate?
The canonical SMILES for tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate is CCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cc5c(cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc12)C(CCCC)(C(=O)OC)C=CC5(CCCC)C(=O)OC.
What is the InChIKey of tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate?
The InChIKey is WMGZWOWZMXWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H96O8Si2/c1-21-25-29-51-55-39-53-49(31-37-77(43(5)6,44(7)8)45(9)10)57-41-59-60(68(34-28-24-4,66(72)76-20)36-35-67(59,33-27-23-3)65(71)75-19)42-58(57)50(32-38-78(46(11)12,47(13)14)48(15)16)54(53)40-56(55)52(30-26-22-2)62(64(70)74-18)61(51)63(69)73-17/h35-36,39-48H,21-30,33-34H2,1-20H3.
What are the key properties of tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate?
tetramethyl 1,4,8,11-tetrabutyl-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate has a molecular weight of 1097.68 g/mol, XLogP of 17.32, 22 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-bis[2-tri(propan-2-yl)silylethynyl]pentacene-1,4,9,10-tetracarboxylate is sourced from PubChem (CID 101462889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).