[2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate

C84H92O6S8 — CID 159316230

IUPAC[2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate
SMILESCCCCCCc1ccc(C(O)(c2ccc(CCCCCC)cc2)c2ccsc2-c2cc3sc(-c4sccc4C(O)(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3s2)cc1.CCOC(=O)c1ccsc1-c1cc2sc(-c3sccc3C(=O)OCC)cc2s1
InChIInChI=1S/C64H76O2S4.C20H16O4S4/c1-5-9-13-17-21-47-25-33-51(34-26-47)63(65,52-35-27-48(28-36-52)22-18-14-10-6-2)55-41-43-67-61(55)59-45-57-58(69-59)46-60(70-57)62-56(42-44-68-62)64(66,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;1-3-23-19(21)11-5-7-25-17(11)15-9-13-14(27-15)10-16(28-13)18-12(6-8-26-18)20(22)24-4-2/h25-46,65-66H,5-24H2,1-4H3;5-10H,3-4H2,1-2H3
InChIKeyLDEAIFLEVVNFCS-UHFFFAOYSA-N
MW1454.19 g/mol
LogP26.25
Rot. Bonds34

About [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate

[2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate (PubChem CID 159316230) has the molecular formula C84H92O6S8 and a molecular weight of 1454.19 g/mol. Its IUPAC name is [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate
PubChem CID159316230
Molecular FormulaC84H92O6S8
Molecular Weight1454.19 g/mol
Exact Mass1452.47
IUPAC Name[2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate
SMILESCCCCCCc1ccc(C(O)(c2ccc(CCCCCC)cc2)c2ccsc2-c2cc3sc(-c4sccc4C(O)(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3s2)cc1.CCOC(=O)c1ccsc1-c1cc2sc(-c3sccc3C(=O)OCC)cc2s1
InChIInChI=1S/C64H76O2S4.C20H16O4S4/c1-5-9-13-17-21-47-25-33-51(34-26-47)63(65,52-35-27-48(28-36-52)22-18-14-10-6-2)55-41-43-67-61(55)59-45-57-58(69-59)46-60(70-57)62-56(42-44-68-62)64(66,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;1-3-23-19(21)11-5-7-25-17(11)15-9-13-14(27-15)10-16(28-13)18-12(6-8-26-18)20(22)24-4-2/h25-46,65-66H,5-24H2,1-4H3;5-10H,3-4H2,1-2H3
InChIKeyLDEAIFLEVVNFCS-UHFFFAOYSA-N
XLogP26.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.19
LogP ≤ 526.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate with MolForge

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Related Compounds

[6-[hydroxy-bis(4-octadecylphenyl)methyl]-2,5-bis[5-tri(propan-2-yl)silylthieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-3-yl]-bis(4-octadecylphenyl)methanol
CID 140945764
ethyl 4-octylbenzoate
CID 19591720
2-(4-hexylthiophen-2-yl)thiophene-3-carbonyl fluoride
CID 87065877
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
tert-butyl formate;decylbenzene;ethyl 3-aminothiophene-2-carboxylate
CID 174477791
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
CID 11036889
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
[2-[3-(benzhydrylideneamino)thiophen-2-yl]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol
CID 166511302
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334

Frequently Asked Questions

What is the IUPAC name of [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate?
The IUPAC name of [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate (CID 159316230) is [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate.
What is the SMILES notation for [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate?
The canonical SMILES for [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate is CCCCCCc1ccc(C(O)(c2ccc(CCCCCC)cc2)c2ccsc2-c2cc3sc(-c4sccc4C(O)(c4ccc(CCCCCC)cc4)c4ccc(CCCCCC)cc4)cc3s2)cc1.CCOC(=O)c1ccsc1-c1cc2sc(-c3sccc3C(=O)OCC)cc2s1.
What is the InChIKey of [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate?
The InChIKey is LDEAIFLEVVNFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76O2S4.C20H16O4S4/c1-5-9-13-17-21-47-25-33-51(34-26-47)63(65,52-35-27-48(28-36-52)22-18-14-10-6-2)55-41-43-67-61(55)59-45-57-58(69-59)46-60(70-57)62-56(42-44-68-62)64(66,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;1-3-23-19(21)11-5-7-25-17(11)15-9-13-14(27-15)10-16(28-13)18-12(6-8-26-18)20(22)24-4-2/h25-46,65-66H,5-24H2,1-4H3;5-10H,3-4H2,1-2H3.
What are the key properties of [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate?
[2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate has a molecular weight of 1454.19 g/mol, XLogP of 26.25, 34 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[3-[bis(4-hexylphenyl)-hydroxymethyl]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-3-yl]-bis(4-hexylphenyl)methanol;ethyl 2-[5-(3-ethoxycarbonylthiophen-2-yl)thieno[3,2-b]thiophen-2-yl]thiophene-3-carboxylate is sourced from PubChem (CID 159316230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).