2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C36H16F2N2O2S4 — CID 169313992

IUPAC2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cc8ccccc8s7)s6)nc5cc4cc3o2)sc1-c1cc2ccccc2s1
InChIInChI=1S/C36H16F2N2O2S4/c37-21-15-31(45-33(21)29-13-17-5-1-3-7-27(17)43-29)35-39-23-9-19-12-26-24(10-20(19)11-25(23)41-35)40-36(42-26)32-16-22(38)34(46-32)30-14-18-6-2-4-8-28(18)44-30/h1-16H
InChIKeyIJQDEBOCZDIUGI-UHFFFAOYSA-N
MW674.80 g/mol
LogP12.62
Rot. Bonds4

About 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169313992) has the molecular formula C36H16F2N2O2S4 and a molecular weight of 674.80 g/mol. Its IUPAC name is 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169313992
Molecular FormulaC36H16F2N2O2S4
Molecular Weight674.80 g/mol
Exact Mass674.01
IUPAC Name2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cc8ccccc8s7)s6)nc5cc4cc3o2)sc1-c1cc2ccccc2s1
InChIInChI=1S/C36H16F2N2O2S4/c37-21-15-31(45-33(21)29-13-17-5-1-3-7-27(17)43-29)35-39-23-9-19-12-26-24(10-20(19)11-25(23)41-35)40-36(42-26)32-16-22(38)34(46-32)30-14-18-6-2-4-8-28(18)44-30/h1-16H
InChIKeyIJQDEBOCZDIUGI-UHFFFAOYSA-N
XLogP12.62
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169313992) is 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cc8ccccc8s7)s6)nc5cc4cc3o2)sc1-c1cc2ccccc2s1.
What is the InChIKey of 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is IJQDEBOCZDIUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F2N2O2S4/c37-21-15-31(45-33(21)29-13-17-5-1-3-7-27(17)43-29)35-39-23-9-19-12-26-24(10-20(19)11-25(23)41-35)40-36(42-26)32-16-22(38)34(46-32)30-14-18-6-2-4-8-28(18)44-30/h1-16H.
What are the key properties of 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 674.80 g/mol, XLogP of 12.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-(1-benzothiophen-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169313992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).