[6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol

C92H124O2S6 — CID 134412286

IUPAC[6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol
SMILESCCCCCCc1cc(CCCCCC)cc(C(O)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c(-c3cc4sccc4s3)sc3c(C(O)(c4cc(CCCCCC)cc(CCCCCC)c4)c4cc(CCCCCC)cc(CCCCCC)c4)c(-c4cc5sccc5s4)sc23)c1
InChIInChI=1S/C92H124O2S6/c1-9-17-25-33-41-67-53-68(42-34-26-18-10-2)58-75(57-67)91(93,76-59-69(43-35-27-19-11-3)54-70(60-76)44-36-28-20-12-4)85-87(83-65-81-79(97-83)49-51-95-81)99-90-86(88(100-89(85)90)84-66-82-80(98-84)50-52-96-82)92(94,77-61-71(45-37-29-21-13-5)55-72(62-77)46-38-30-22-14-6)78-63-73(47-39-31-23-15-7)56-74(64-78)48-40-32-24-16-8/h49-66,93-94H,9-48H2,1-8H3
InChIKeyQSRGWRILSFCEHS-UHFFFAOYSA-N
MW1454.40 g/mol
LogP30.40
Rot. Bonds48

About [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol

[6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol (PubChem CID 134412286) has the molecular formula C92H124O2S6 and a molecular weight of 1454.40 g/mol. Its IUPAC name is [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol.

Molecular Properties

Compound Name[6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol
PubChem CID134412286
Molecular FormulaC92H124O2S6
Molecular Weight1454.40 g/mol
Exact Mass1452.79
IUPAC Name[6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol
SMILESCCCCCCc1cc(CCCCCC)cc(C(O)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c(-c3cc4sccc4s3)sc3c(C(O)(c4cc(CCCCCC)cc(CCCCCC)c4)c4cc(CCCCCC)cc(CCCCCC)c4)c(-c4cc5sccc5s4)sc23)c1
InChIInChI=1S/C92H124O2S6/c1-9-17-25-33-41-67-53-68(42-34-26-18-10-2)58-75(57-67)91(93,76-59-69(43-35-27-19-11-3)54-70(60-76)44-36-28-20-12-4)85-87(83-65-81-79(97-83)49-51-95-81)99-90-86(88(100-89(85)90)84-66-82-80(98-84)50-52-96-82)92(94,77-61-71(45-37-29-21-13-5)55-72(62-77)46-38-30-22-14-6)78-63-73(47-39-31-23-15-7)56-74(64-78)48-40-32-24-16-8/h49-66,93-94H,9-48H2,1-8H3
InChIKeyQSRGWRILSFCEHS-UHFFFAOYSA-N
XLogP30.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001454.40
LogP ≤ 530.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol?
The IUPAC name of [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol (CID 134412286) is [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol.
What is the SMILES notation for [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol?
The canonical SMILES for [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol is CCCCCCc1cc(CCCCCC)cc(C(O)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c(-c3cc4sccc4s3)sc3c(C(O)(c4cc(CCCCCC)cc(CCCCCC)c4)c4cc(CCCCCC)cc(CCCCCC)c4)c(-c4cc5sccc5s4)sc23)c1.
What is the InChIKey of [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol?
The InChIKey is QSRGWRILSFCEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H124O2S6/c1-9-17-25-33-41-67-53-68(42-34-26-18-10-2)58-75(57-67)91(93,76-59-69(43-35-27-19-11-3)54-70(60-76)44-36-28-20-12-4)85-87(83-65-81-79(97-83)49-51-95-81)99-90-86(88(100-89(85)90)84-66-82-80(98-84)50-52-96-82)92(94,77-61-71(45-37-29-21-13-5)55-72(62-77)46-38-30-22-14-6)78-63-73(47-39-31-23-15-7)56-74(64-78)48-40-32-24-16-8/h49-66,93-94H,9-48H2,1-8H3.
What are the key properties of [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol?
[6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol has a molecular weight of 1454.40 g/mol, XLogP of 30.40, 48 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[bis(3,5-dihexylphenyl)-hydroxymethyl]-2,5-bis(thieno[3,2-b]thiophen-5-yl)thieno[3,2-b]thiophen-3-yl]-bis(3,5-dihexylphenyl)methanol is sourced from PubChem (CID 134412286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).