3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene

C32H18S2 — CID 11762399

IUPAC3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene
SMILESC(#Cc1c(-c2sc3ccccc3c2C#Cc2ccccc2)sc2ccccc12)c1ccccc1
InChIInChI=1S/C32H18S2/c1-3-11-23(12-4-1)19-21-27-25-15-7-9-17-29(25)33-31(27)32-28(22-20-24-13-5-2-6-14-24)26-16-8-10-18-30(26)34-32/h1-18H
InChIKeyDBEREEPKGDLYGK-UHFFFAOYSA-N
MW466.63 g/mol
LogP8.58
Rot. Bonds1

About 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene

3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene (PubChem CID 11762399) has the molecular formula C32H18S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene.

Molecular Properties

Compound Name3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene
PubChem CID11762399
Molecular FormulaC32H18S2
Molecular Weight466.63 g/mol
Exact Mass466.08
IUPAC Name3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene
SMILESC(#Cc1c(-c2sc3ccccc3c2C#Cc2ccccc2)sc2ccccc12)c1ccccc1
InChIInChI=1S/C32H18S2/c1-3-11-23(12-4-1)19-21-27-25-15-7-9-17-29(25)33-31(27)32-28(22-20-24-13-5-2-6-14-24)26-16-8-10-18-30(26)34-32/h1-18H
InChIKeyDBEREEPKGDLYGK-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;hydrofluoride
CID 158259923
3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
CID 102354489
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole
CID 59146801
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
3-methylsulfanyl-2-phenyl-1-benzothiophene
CID 15572646
1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
CID 102591914
2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
CID 169050462
2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene
CID 169050020

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene?
The IUPAC name of 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene (CID 11762399) is 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene.
What is the SMILES notation for 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene?
The canonical SMILES for 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene is C(#Cc1c(-c2sc3ccccc3c2C#Cc2ccccc2)sc2ccccc12)c1ccccc1.
What is the InChIKey of 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene?
The InChIKey is DBEREEPKGDLYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18S2/c1-3-11-23(12-4-1)19-21-27-25-15-7-9-17-29(25)33-31(27)32-28(22-20-24-13-5-2-6-14-24)26-16-8-10-18-30(26)34-32/h1-18H.
What are the key properties of 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene?
3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene has a molecular weight of 466.63 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene is sourced from PubChem (CID 11762399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).