2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene

C42H24F4S2 — CID 58320936

IUPAC2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene
SMILESFc1cc(F)cc(-c2ccc(-c3ccc(-c4cc5sc(-c6ccc(-c7ccc(-c8cc(F)cc(F)c8)cc7)cc6)cc5s4)cc3)cc2)c1
InChIInChI=1S/C42H24F4S2/c43-35-17-33(18-36(44)21-35)29-5-1-25(2-6-29)27-9-13-31(14-10-27)39-23-41-42(47-39)24-40(48-41)32-15-11-28(12-16-32)26-3-7-30(8-4-26)34-19-37(45)22-38(46)20-34/h1-24H
InChIKeyCWSGAAJKINFNJQ-UHFFFAOYSA-N
MW668.78 g/mol
LogP13.52
Rot. Bonds6

About 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene

2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene (PubChem CID 58320936) has the molecular formula C42H24F4S2 and a molecular weight of 668.78 g/mol. Its IUPAC name is 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene
PubChem CID58320936
Molecular FormulaC42H24F4S2
Molecular Weight668.78 g/mol
Exact Mass668.13
IUPAC Name2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene
SMILESFc1cc(F)cc(-c2ccc(-c3ccc(-c4cc5sc(-c6ccc(-c7ccc(-c8cc(F)cc(F)c8)cc7)cc6)cc5s4)cc3)cc2)c1
InChIInChI=1S/C42H24F4S2/c43-35-17-33(18-36(44)21-35)29-5-1-25(2-6-29)27-9-13-31(14-10-27)39-23-41-42(47-39)24-40(48-41)32-15-11-28(12-16-32)26-3-7-30(8-4-26)34-19-37(45)22-38(46)20-34/h1-24H
InChIKeyCWSGAAJKINFNJQ-UHFFFAOYSA-N
XLogP13.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene?
The IUPAC name of 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene (CID 58320936) is 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene?
The canonical SMILES for 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene is Fc1cc(F)cc(-c2ccc(-c3ccc(-c4cc5sc(-c6ccc(-c7ccc(-c8cc(F)cc(F)c8)cc7)cc6)cc5s4)cc3)cc2)c1.
What is the InChIKey of 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene?
The InChIKey is CWSGAAJKINFNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F4S2/c43-35-17-33(18-36(44)21-35)29-5-1-25(2-6-29)27-9-13-31(14-10-27)39-23-41-42(47-39)24-40(48-41)32-15-11-28(12-16-32)26-3-7-30(8-4-26)34-19-37(45)22-38(46)20-34/h1-24H.
What are the key properties of 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene?
2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene has a molecular weight of 668.78 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-[4-(3,5-difluorophenyl)phenyl]phenyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 58320936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).