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

C28H12F2N2O2S4 — CID 169314103

IUPAC2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8ccc(F)s8)s7)nc6cc5cc4o3)s2)s1
InChIInChI=1S/C28H12F2N2O2S4/c29-25-7-5-21(37-25)19-1-3-23(35-19)27-31-15-9-13-12-18-16(10-14(13)11-17(15)33-27)32-28(34-18)24-4-2-20(36-24)22-6-8-26(30)38-22/h1-12H
InChIKeyXHDJWNWBBNRITJ-UHFFFAOYSA-N
MW574.68 g/mol
LogP10.31
Rot. Bonds4

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

2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314103) has the molecular formula C28H12F2N2O2S4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314103
Molecular FormulaC28H12F2N2O2S4
Molecular Weight574.68 g/mol
Exact Mass573.97
IUPAC Name2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8ccc(F)s8)s7)nc6cc5cc4o3)s2)s1
InChIInChI=1S/C28H12F2N2O2S4/c29-25-7-5-21(37-25)19-1-3-23(35-19)27-31-15-9-13-12-18-16(10-14(13)11-17(15)33-27)32-28(34-18)24-4-2-20(36-24)22-6-8-26(30)38-22/h1-12H
InChIKeyXHDJWNWBBNRITJ-UHFFFAOYSA-N
XLogP10.31
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 510.31
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-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314103) is 2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1ccc(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8ccc(F)s8)s7)nc6cc5cc4o3)s2)s1.
What is the InChIKey of 2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is XHDJWNWBBNRITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F2N2O2S4/c29-25-7-5-21(37-25)19-1-3-23(35-19)27-31-15-9-13-12-18-16(10-14(13)11-17(15)33-27)32-28(34-18)24-4-2-20(36-24)22-6-8-26(30)38-22/h1-12H.
What are the key properties of 2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 574.68 g/mol, XLogP of 10.31, 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-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).