bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol

C40H26O2S4 — CID 122216387

IUPACbis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol
SMILESOC(c1ccc(C(O)(c2cc3ccccc3s2)c2cc3ccccc3s2)cc1)(c1cc2ccccc2s1)c1cc2ccccc2s1
InChIInChI=1S/C40H26O2S4/c41-39(35-21-25-9-1-5-13-31(25)43-35,36-22-26-10-2-6-14-32(26)44-36)29-17-19-30(20-18-29)40(42,37-23-27-11-3-7-15-33(27)45-37)38-24-28-12-4-8-16-34(28)46-38/h1-24,41-42H
InChIKeyLWQUYTCLGCRLEG-UHFFFAOYSA-N
MW666.91 g/mol
LogP11.11
Rot. Bonds6

About bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol

bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol (PubChem CID 122216387) has the molecular formula C40H26O2S4 and a molecular weight of 666.91 g/mol. Its IUPAC name is bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol.

Molecular Properties

Compound Namebis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol
PubChem CID122216387
Molecular FormulaC40H26O2S4
Molecular Weight666.91 g/mol
Exact Mass666.08
IUPAC Namebis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol
SMILESOC(c1ccc(C(O)(c2cc3ccccc3s2)c2cc3ccccc3s2)cc1)(c1cc2ccccc2s1)c1cc2ccccc2s1
InChIInChI=1S/C40H26O2S4/c41-39(35-21-25-9-1-5-13-31(25)43-35,36-22-26-10-2-6-14-32(26)44-36)29-17-19-30(20-18-29)40(42,37-23-27-11-3-7-15-33(27)45-37)38-24-28-12-4-8-16-34(28)46-38/h1-24,41-42H
InChIKeyLWQUYTCLGCRLEG-UHFFFAOYSA-N
XLogP11.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-benzothiophen-2-yl)-1-bromoethanol
CID 150482026
1-(1-benzothiophen-2-yl)-1-(4-chlorophenyl)ethanol
CID 114910893
1-(1-benzothiophen-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
CID 114910959
2-(1-benzothiophen-2-yl)but-3-yn-2-ol
CID 114910879
(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropanoic acid
CID 901528
1-(1-benzothiophen-2-yl)-1-(3-methylphenyl)ethanol
CID 114910952
1-(1-benzothiophen-2-yl)-1-(2-methylphenyl)ethanol
CID 114910776
2-(1-benzothiophen-2-yl)-4-methylpent-3-en-2-ol
CID 114910856
2-(1-benzothiophen-2-yl)-3-ethylpentan-2-ol
CID 114910806
1-(1-benzothiophen-2-yl)-1-(1H-indol-5-yl)ethanol
CID 114910892
1-(1-benzothiophen-2-yl)-1-cyclobutylethanol
CID 114910840
1-(1-benzothiophen-2-yl)-1-cyclopentylethanol
CID 114910842

Frequently Asked Questions

What is the IUPAC name of bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol?
The IUPAC name of bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol (CID 122216387) is bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol.
What is the SMILES notation for bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol?
The canonical SMILES for bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol is OC(c1ccc(C(O)(c2cc3ccccc3s2)c2cc3ccccc3s2)cc1)(c1cc2ccccc2s1)c1cc2ccccc2s1.
What is the InChIKey of bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol?
The InChIKey is LWQUYTCLGCRLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O2S4/c41-39(35-21-25-9-1-5-13-31(25)43-35,36-22-26-10-2-6-14-32(26)44-36)29-17-19-30(20-18-29)40(42,37-23-27-11-3-7-15-33(27)45-37)38-24-28-12-4-8-16-34(28)46-38/h1-24,41-42H.
What are the key properties of bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol?
bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol has a molecular weight of 666.91 g/mol, XLogP of 11.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzothiophen-2-yl)-[4-[bis(1-benzothiophen-2-yl)-hydroxymethyl]phenyl]methanol is sourced from PubChem (CID 122216387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).