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

C32H8F10N2O2S2 — CID 169314023

IUPAC2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1c(F)c(F)c(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8c(F)c(F)c(F)c(F)c8F)s7)nc6cc5cc4o3)s2)c(F)c1F
InChIInChI=1S/C32H8F10N2O2S2/c33-21-19(22(34)26(38)29(41)25(21)37)15-1-3-17(47-15)31-43-11-5-9-8-14-12(6-10(9)7-13(11)45-31)44-32(46-14)18-4-2-16(48-18)20-23(35)27(39)30(42)28(40)24(20)36/h1-8H
InChIKeyFICPDJVERZUCCF-UHFFFAOYSA-N
MW706.54 g/mol
LogP11.30
Rot. Bonds4

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

2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314023) has the molecular formula C32H8F10N2O2S2 and a molecular weight of 706.54 g/mol. Its IUPAC name is 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314023
Molecular FormulaC32H8F10N2O2S2
Molecular Weight706.54 g/mol
Exact Mass705.99
IUPAC Name2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1c(F)c(F)c(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8c(F)c(F)c(F)c(F)c8F)s7)nc6cc5cc4o3)s2)c(F)c1F
InChIInChI=1S/C32H8F10N2O2S2/c33-21-19(22(34)26(38)29(41)25(21)37)15-1-3-17(47-15)31-43-11-5-9-8-14-12(6-10(9)7-13(11)45-31)44-32(46-14)18-4-2-16(48-18)20-23(35)27(39)30(42)28(40)24(20)36/h1-8H
InChIKeyFICPDJVERZUCCF-UHFFFAOYSA-N
XLogP11.30
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.54
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314023) is 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1c(F)c(F)c(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8c(F)c(F)c(F)c(F)c8F)s7)nc6cc5cc4o3)s2)c(F)c1F.
What is the InChIKey of 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is FICPDJVERZUCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8F10N2O2S2/c33-21-19(22(34)26(38)29(41)25(21)37)15-1-3-17(47-15)31-43-11-5-9-8-14-12(6-10(9)7-13(11)45-31)44-32(46-14)18-4-2-16(48-18)20-23(35)27(39)30(42)28(40)24(20)36/h1-8H.
What are the key properties of 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 706.54 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-(2,3,4,5,6-pentafluorophenyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).