[5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C34H8F10N2O4S2 — CID 169314164

IUPAC[5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc(-c2nc3cc4cc5oc(-c6ccc(C(=O)c7c(F)c(F)c(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H8F10N2O4S2/c35-21-19(22(36)26(40)29(43)25(21)39)31(47)15-1-3-17(51-15)33-45-11-5-9-8-14-12(6-10(9)7-13(11)49-33)46-34(50-14)18-4-2-16(52-18)32(48)20-23(37)27(41)30(44)28(42)24(20)38/h1-8H
InChIKeyOKYSIYLQNNKOFC-UHFFFAOYSA-N
MW762.56 g/mol
LogP10.43
Rot. Bonds6

About [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169314164) has the molecular formula C34H8F10N2O4S2 and a molecular weight of 762.56 g/mol. Its IUPAC name is [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID169314164
Molecular FormulaC34H8F10N2O4S2
Molecular Weight762.56 g/mol
Exact Mass761.98
IUPAC Name[5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc(-c2nc3cc4cc5oc(-c6ccc(C(=O)c7c(F)c(F)c(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H8F10N2O4S2/c35-21-19(22(36)26(40)29(43)25(21)39)31(47)15-1-3-17(51-15)33-45-11-5-9-8-14-12(6-10(9)7-13(11)49-33)46-34(50-14)18-4-2-16(52-18)32(48)20-23(37)27(41)30(44)28(42)24(20)38/h1-8H
InChIKeyOKYSIYLQNNKOFC-UHFFFAOYSA-N
XLogP10.43
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.56
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169314164) is [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1ccc(-c2nc3cc4cc5oc(-c6ccc(C(=O)c7c(F)c(F)c(F)c(F)c7F)s6)nc5cc4cc3o2)s1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is OKYSIYLQNNKOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H8F10N2O4S2/c35-21-19(22(36)26(40)29(43)25(21)39)31(47)15-1-3-17(51-15)33-45-11-5-9-8-14-12(6-10(9)7-13(11)49-33)46-34(50-14)18-4-2-16(52-18)32(48)20-23(37)27(41)30(44)28(42)24(20)38/h1-8H.
What are the key properties of [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 762.56 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169314164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).