2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

C40H20F2N2S6 — CID 169314052

IUPAC2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1cc(-c2ccc(-c3nc4cc5cc6sc(-c7ccc(-c8cc(F)c(-c9ccccc9)s8)s7)nc6cc5cc4s3)s2)sc1-c1ccccc1
InChIInChI=1S/C40H20F2N2S6/c41-25-19-35(47-37(25)21-7-3-1-4-8-21)29-11-13-31(45-29)39-43-27-15-23-18-34-28(16-24(23)17-33(27)49-39)44-40(50-34)32-14-12-30(46-32)36-20-26(42)38(48-36)22-9-5-2-6-10-22/h1-20H
InChIKeyUVERHIKUYURPGY-UHFFFAOYSA-N
MW759.01 g/mol
LogP14.59
Rot. Bonds6

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

2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314052) has the molecular formula C40H20F2N2S6 and a molecular weight of 759.01 g/mol. Its IUPAC name is 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314052
Molecular FormulaC40H20F2N2S6
Molecular Weight759.01 g/mol
Exact Mass757.99
IUPAC Name2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1cc(-c2ccc(-c3nc4cc5cc6sc(-c7ccc(-c8cc(F)c(-c9ccccc9)s8)s7)nc6cc5cc4s3)s2)sc1-c1ccccc1
InChIInChI=1S/C40H20F2N2S6/c41-25-19-35(47-37(25)21-7-3-1-4-8-21)29-11-13-31(45-29)39-43-27-15-23-18-34-28(16-24(23)17-33(27)49-39)44-40(50-34)32-14-12-30(46-32)36-20-26(42)38(48-36)22-9-5-2-6-10-22/h1-20H
InChIKeyUVERHIKUYURPGY-UHFFFAOYSA-N
XLogP14.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,7-bis(5-pyridin-4-ylthiophen-2-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314021
2-phenyl-1,3-benzothiazole-5,6-diol
CID 141168347
2,5-bis[5-(5-phenyl-1-benzothiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 170274963
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole
CID 162691768
2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314048
2-[5-[3-(bromomethyl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 142679329
2-[3,5-bis(5-phenylthiophen-2-yl)phenyl]-5-phenylthiophene
CID 11734344
7-fluoro-2-[4-fluoro-5-[3-fluoro-5-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)thiophen-2-yl]thiophen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275070
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314052) is 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1cc(-c2ccc(-c3nc4cc5cc6sc(-c7ccc(-c8cc(F)c(-c9ccccc9)s8)s7)nc6cc5cc4s3)s2)sc1-c1ccccc1.
What is the InChIKey of 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is UVERHIKUYURPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F2N2S6/c41-25-19-35(47-37(25)21-7-3-1-4-8-21)29-11-13-31(45-29)39-43-27-15-23-18-34-28(16-24(23)17-33(27)49-39)44-40(50-34)32-14-12-30(46-32)36-20-26(42)38(48-36)22-9-5-2-6-10-22/h1-20H.
What are the key properties of 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 759.01 g/mol, XLogP of 14.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-(4-fluoro-5-phenylthiophen-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).