2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene

C42H24S6 — CID 58130437

IUPAC2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene
SMILESc1ccc2sc(-c3cscc3-c3cc(-c4cscc4-c4cc5ccccc5s4)cc(-c4cscc4-c4cc5ccccc5s4)c3)cc2c1
InChIInChI=1S/C42H24S6/c1-4-10-37-25(7-1)16-40(46-37)34-22-43-19-31(34)28-13-29(32-20-44-23-35(32)41-17-26-8-2-5-11-38(26)47-41)15-30(14-28)33-21-45-24-36(33)42-18-27-9-3-6-12-39(27)48-42/h1-24H
InChIKeyHUBUOEOCIYOGKV-UHFFFAOYSA-N
MW721.06 g/mol
LogP15.52
Rot. Bonds6

About 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene

2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene (PubChem CID 58130437) has the molecular formula C42H24S6 and a molecular weight of 721.06 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene
PubChem CID58130437
Molecular FormulaC42H24S6
Molecular Weight721.06 g/mol
Exact Mass720.02
IUPAC Name2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene
SMILESc1ccc2sc(-c3cscc3-c3cc(-c4cscc4-c4cc5ccccc5s4)cc(-c4cscc4-c4cc5ccccc5s4)c3)cc2c1
InChIInChI=1S/C42H24S6/c1-4-10-37-25(7-1)16-40(46-37)34-22-43-19-31(34)28-13-29(32-20-44-23-35(32)41-17-26-8-2-5-11-38(26)47-41)15-30(14-28)33-21-45-24-36(33)42-18-27-9-3-6-12-39(27)48-42/h1-24H
InChIKeyHUBUOEOCIYOGKV-UHFFFAOYSA-N
XLogP15.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.06
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene?
The IUPAC name of 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene (CID 58130437) is 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene.
What is the SMILES notation for 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene?
The canonical SMILES for 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene is c1ccc2sc(-c3cscc3-c3cc(-c4cscc4-c4cc5ccccc5s4)cc(-c4cscc4-c4cc5ccccc5s4)c3)cc2c1.
What is the InChIKey of 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene?
The InChIKey is HUBUOEOCIYOGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S6/c1-4-10-37-25(7-1)16-40(46-37)34-22-43-19-31(34)28-13-29(32-20-44-23-35(32)41-17-26-8-2-5-11-38(26)47-41)15-30(14-28)33-21-45-24-36(33)42-18-27-9-3-6-12-39(27)48-42/h1-24H.
What are the key properties of 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene?
2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene has a molecular weight of 721.06 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-(1-benzothiophen-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1-benzothiophene is sourced from PubChem (CID 58130437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).