2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

C36H16F2N2S6 — CID 169314015

IUPAC2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc(-c2cc3sc(-c4nc5cc6cc7sc(-c8cc9sc(-c%10ccc(F)cc%10)cc9s8)nc7cc6cc5s4)cc3s2)cc1
InChIInChI=1S/C36H16F2N2S6/c37-21-5-1-17(2-6-21)25-13-29-31(41-25)15-33(43-29)35-39-23-9-19-12-28-24(10-20(19)11-27(23)45-35)40-36(46-28)34-16-32-30(44-34)14-26(42-32)18-3-7-22(38)8-4-18/h1-16H
InChIKeyLTMQITAOMKRPGH-UHFFFAOYSA-N
MW706.94 g/mol
LogP13.56
Rot. Bonds4

About 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314015) has the molecular formula C36H16F2N2S6 and a molecular weight of 706.94 g/mol. Its IUPAC name is 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314015
Molecular FormulaC36H16F2N2S6
Molecular Weight706.94 g/mol
Exact Mass705.96
IUPAC Name2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc(-c2cc3sc(-c4nc5cc6cc7sc(-c8cc9sc(-c%10ccc(F)cc%10)cc9s8)nc7cc6cc5s4)cc3s2)cc1
InChIInChI=1S/C36H16F2N2S6/c37-21-5-1-17(2-6-21)25-13-29-31(41-25)15-33(43-29)35-39-23-9-19-12-28-24(10-20(19)11-27(23)45-35)40-36(46-28)34-16-32-30(44-34)14-26(42-32)18-3-7-22(38)8-4-18/h1-16H
InChIKeyLTMQITAOMKRPGH-UHFFFAOYSA-N
XLogP13.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314015) is 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1ccc(-c2cc3sc(-c4nc5cc6cc7sc(-c8cc9sc(-c%10ccc(F)cc%10)cc9s8)nc7cc6cc5s4)cc3s2)cc1.
What is the InChIKey of 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is LTMQITAOMKRPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F2N2S6/c37-21-5-1-17(2-6-21)25-13-29-31(41-25)15-33(43-29)35-39-23-9-19-12-28-24(10-20(19)11-27(23)45-35)40-36(46-28)34-16-32-30(44-34)14-26(42-32)18-3-7-22(38)8-4-18/h1-16H.
What are the key properties of 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 706.94 g/mol, XLogP of 13.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(4-fluorophenyl)thieno[3,2-b]thiophen-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).