[4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol

C72H92O2S4 — CID 87251540

IUPAC[4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol
SMILESCCCCC(CC)Cc1ccc(C(O)c2ccc(CC(CC)CCCC)cc2-c2sccc2-c2cc3sc(-c4ccsc4-c4cc(CC(CC)CCCC)ccc4C(O)c4ccc(CC(CC)CCCC)cc4)cc3s2)cc1
InChIInChI=1S/C72H92O2S4/c1-9-17-21-49(13-5)41-53-25-31-57(32-26-53)69(73)59-35-29-55(43-51(15-7)23-19-11-3)45-63(59)71-61(37-39-75-71)65-47-67-68(77-65)48-66(78-67)62-38-40-76-72(62)64-46-56(44-52(16-8)24-20-12-4)30-36-60(64)70(74)58-33-27-54(28-34-58)42-50(14-6)22-18-10-2/h25-40,45-52,69-70,73-74H,9-24,41-44H2,1-8H3
InChIKeyAZPMHUSNVCRONK-UHFFFAOYSA-N
MW1117.79 g/mol
LogP22.95
Rot. Bonds32

About [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol

[4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol (PubChem CID 87251540) has the molecular formula C72H92O2S4 and a molecular weight of 1117.79 g/mol. Its IUPAC name is [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol.

Molecular Properties

Compound Name[4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol
PubChem CID87251540
Molecular FormulaC72H92O2S4
Molecular Weight1117.79 g/mol
Exact Mass1116.60
IUPAC Name[4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol
SMILESCCCCC(CC)Cc1ccc(C(O)c2ccc(CC(CC)CCCC)cc2-c2sccc2-c2cc3sc(-c4ccsc4-c4cc(CC(CC)CCCC)ccc4C(O)c4ccc(CC(CC)CCCC)cc4)cc3s2)cc1
InChIInChI=1S/C72H92O2S4/c1-9-17-21-49(13-5)41-53-25-31-57(32-26-53)69(73)59-35-29-55(43-51(15-7)23-19-11-3)45-63(59)71-61(37-39-75-71)65-47-67-68(77-65)48-66(78-67)62-38-40-76-72(62)64-46-56(44-52(16-8)24-20-12-4)30-36-60(64)70(74)58-33-27-54(28-34-58)42-50(14-6)22-18-10-2/h25-40,45-52,69-70,73-74H,9-24,41-44H2,1-8H3
InChIKeyAZPMHUSNVCRONK-UHFFFAOYSA-N
XLogP22.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.79
LogP ≤ 522.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol?
The IUPAC name of [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol (CID 87251540) is [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol.
What is the SMILES notation for [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol?
The canonical SMILES for [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol is CCCCC(CC)Cc1ccc(C(O)c2ccc(CC(CC)CCCC)cc2-c2sccc2-c2cc3sc(-c4ccsc4-c4cc(CC(CC)CCCC)ccc4C(O)c4ccc(CC(CC)CCCC)cc4)cc3s2)cc1.
What is the InChIKey of [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol?
The InChIKey is AZPMHUSNVCRONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H92O2S4/c1-9-17-21-49(13-5)41-53-25-31-57(32-26-53)69(73)59-35-29-55(43-51(15-7)23-19-11-3)45-63(59)71-61(37-39-75-71)65-47-67-68(77-65)48-66(78-67)62-38-40-76-72(62)64-46-56(44-52(16-8)24-20-12-4)30-36-60(64)70(74)58-33-27-54(28-34-58)42-50(14-6)22-18-10-2/h25-40,45-52,69-70,73-74H,9-24,41-44H2,1-8H3.
What are the key properties of [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol?
[4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol has a molecular weight of 1117.79 g/mol, XLogP of 22.95, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylhexyl)-2-[3-[5-[2-[5-(2-ethylhexyl)-2-[[4-(2-ethylhexyl)phenyl]-hydroxymethyl]phenyl]thiophen-3-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]phenyl]-[4-(2-ethylhexyl)phenyl]methanol is sourced from PubChem (CID 87251540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).