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

C36H14F4N2O4S2 — CID 169314106

IUPAC2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2cc(-c3sc(-c4nc5cc6cc7oc(-c8cc(F)c(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5o4)cc3F)oc2c1
InChIInChI=1S/C36H14F4N2O4S2/c37-19-3-1-15-7-29(43-25(15)11-19)33-21(39)13-31(47-33)35-41-23-5-17-10-28-24(6-18(17)9-27(23)45-35)42-36(46-28)32-14-22(40)34(48-32)30-8-16-2-4-20(38)12-26(16)44-30/h1-14H
InChIKeyNTDMAEKIEIKIRR-UHFFFAOYSA-N
MW678.64 g/mol
LogP11.96
Rot. Bonds4

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

2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314106) has the molecular formula C36H14F4N2O4S2 and a molecular weight of 678.64 g/mol. Its IUPAC name is 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314106
Molecular FormulaC36H14F4N2O4S2
Molecular Weight678.64 g/mol
Exact Mass678.03
IUPAC Name2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1ccc2cc(-c3sc(-c4nc5cc6cc7oc(-c8cc(F)c(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5o4)cc3F)oc2c1
InChIInChI=1S/C36H14F4N2O4S2/c37-19-3-1-15-7-29(43-25(15)11-19)33-21(39)13-31(47-33)35-41-23-5-17-10-28-24(6-18(17)9-27(23)45-35)42-36(46-28)32-14-22(40)34(48-32)30-8-16-2-4-20(38)12-26(16)44-30/h1-14H
InChIKeyNTDMAEKIEIKIRR-UHFFFAOYSA-N
XLogP11.96
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.64
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314106) is 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1ccc2cc(-c3sc(-c4nc5cc6cc7oc(-c8cc(F)c(-c9cc%10ccc(F)cc%10o9)s8)nc7cc6cc5o4)cc3F)oc2c1.
What is the InChIKey of 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is NTDMAEKIEIKIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14F4N2O4S2/c37-19-3-1-15-7-29(43-25(15)11-19)33-21(39)13-31(47-33)35-41-23-5-17-10-28-24(6-18(17)9-27(23)45-35)42-36(46-28)32-14-22(40)34(48-32)30-8-16-2-4-20(38)12-26(16)44-30/h1-14H.
What are the key properties of 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 678.64 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).