2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C28H8F6N2S6 — CID 170274999

IUPAC2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESFc1cc(-c2cc3sc(-c4nc5sc(-c6cc7sc(-c8cc(F)c(F)c(F)c8)cc7s6)nc5s4)cc3s2)cc(F)c1F
InChIInChI=1S/C28H8F6N2S6/c29-11-1-9(2-12(30)23(11)33)15-5-17-19(37-15)7-21(39-17)25-35-27-28(41-25)36-26(42-27)22-8-20-18(40-22)6-16(38-20)10-3-13(31)24(34)14(32)4-10/h1-8H
InChIKeyBJZVKLWFWZJQDV-UHFFFAOYSA-N
MW678.78 g/mol
LogP11.81
Rot. Bonds4

About 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 170274999) has the molecular formula C28H8F6N2S6 and a molecular weight of 678.78 g/mol. Its IUPAC name is 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID170274999
Molecular FormulaC28H8F6N2S6
Molecular Weight678.78 g/mol
Exact Mass677.89
IUPAC Name2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESFc1cc(-c2cc3sc(-c4nc5sc(-c6cc7sc(-c8cc(F)c(F)c(F)c8)cc7s6)nc5s4)cc3s2)cc(F)c1F
InChIInChI=1S/C28H8F6N2S6/c29-11-1-9(2-12(30)23(11)33)15-5-17-19(37-15)7-21(39-17)25-35-27-28(41-25)36-26(42-27)22-8-20-18(40-22)6-16(38-20)10-3-13(31)24(34)14(32)4-10/h1-8H
InChIKeyBJZVKLWFWZJQDV-UHFFFAOYSA-N
XLogP11.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 170274999) is 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is Fc1cc(-c2cc3sc(-c4nc5sc(-c6cc7sc(-c8cc(F)c(F)c(F)c8)cc7s6)nc5s4)cc3s2)cc(F)c1F.
What is the InChIKey of 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is BJZVKLWFWZJQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8F6N2S6/c29-11-1-9(2-12(30)23(11)33)15-5-17-19(37-15)7-21(39-17)25-35-27-28(41-25)36-26(42-27)22-8-20-18(40-22)6-16(38-20)10-3-13(31)24(34)14(32)4-10/h1-8H.
What are the key properties of 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 678.78 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(3,4,5-trifluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 170274999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).