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

C36H16F2N2O4S2 — CID 169314000

IUPAC2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cc8ccccc8o7)s6)nc5cc4cc3o2)sc1-c1cc2ccccc2o1
InChIInChI=1S/C36H16F2N2O4S2/c37-21-15-31(45-33(21)29-11-17-5-1-3-7-25(17)41-29)35-39-23-9-19-14-28-24(10-20(19)13-27(23)43-35)40-36(44-28)32-16-22(38)34(46-32)30-12-18-6-2-4-8-26(18)42-30/h1-16H
InChIKeyUEGVMTYSAGCWPZ-UHFFFAOYSA-N
MW642.66 g/mol
LogP11.68
Rot. Bonds4

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

2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314000) has the molecular formula C36H16F2N2O4S2 and a molecular weight of 642.66 g/mol. Its IUPAC name is 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314000
Molecular FormulaC36H16F2N2O4S2
Molecular Weight642.66 g/mol
Exact Mass642.05
IUPAC Name2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cc8ccccc8o7)s6)nc5cc4cc3o2)sc1-c1cc2ccccc2o1
InChIInChI=1S/C36H16F2N2O4S2/c37-21-15-31(45-33(21)29-11-17-5-1-3-7-25(17)41-29)35-39-23-9-19-14-28-24(10-20(19)13-27(23)43-35)40-36(44-28)32-16-22(38)34(46-32)30-12-18-6-2-4-8-26(18)42-30/h1-16H
InChIKeyUEGVMTYSAGCWPZ-UHFFFAOYSA-N
XLogP11.68
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 511.68
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-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314000) is 2,7-bis[5-(1-benzofuran-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-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cc8ccccc8o7)s6)nc5cc4cc3o2)sc1-c1cc2ccccc2o1.
What is the InChIKey of 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is UEGVMTYSAGCWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F2N2O4S2/c37-21-15-31(45-33(21)29-11-17-5-1-3-7-25(17)41-29)35-39-23-9-19-14-28-24(10-20(19)13-27(23)43-35)40-36(44-28)32-16-22(38)34(46-32)30-12-18-6-2-4-8-26(18)42-30/h1-16H.
What are the key properties of 2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 642.66 g/mol, XLogP of 11.68, 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-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).