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

C42H12F10N2O4S2 — CID 169314305

IUPAC[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc2cc(-c3nc4cc5cc6oc(-c7cc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)sc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C42H12F10N2O4S2/c43-29-27(30(44)34(48)37(51)33(29)47)39(55)15-3-1-13-9-25(59-23(13)11-15)41-53-19-5-17-8-22-20(6-18(17)7-21(19)57-41)54-42(58-22)26-10-14-2-4-16(12-24(14)60-26)40(56)28-31(45)35(49)38(52)36(50)32(28)46/h1-12H
InChIKeyAGGJCQOKAVBLDB-UHFFFAOYSA-N
MW862.68 g/mol
LogP12.74
Rot. Bonds6

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

[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169314305) has the molecular formula C42H12F10N2O4S2 and a molecular weight of 862.68 g/mol. Its IUPAC name is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID169314305
Molecular FormulaC42H12F10N2O4S2
Molecular Weight862.68 g/mol
Exact Mass862.01
IUPAC Name[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc2cc(-c3nc4cc5cc6oc(-c7cc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)sc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C42H12F10N2O4S2/c43-29-27(30(44)34(48)37(51)33(29)47)39(55)15-3-1-13-9-25(59-23(13)11-15)41-53-19-5-17-8-22-20(6-18(17)7-21(19)57-41)54-42(58-22)26-10-14-2-4-16(12-24(14)60-26)40(56)28-31(45)35(49)38(52)36(50)32(28)46/h1-12H
InChIKeyAGGJCQOKAVBLDB-UHFFFAOYSA-N
XLogP12.74
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.68
LogP ≤ 512.74
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 [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169314305) is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1ccc2cc(-c3nc4cc5cc6oc(-c7cc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)sc2c1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is AGGJCQOKAVBLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H12F10N2O4S2/c43-29-27(30(44)34(48)37(51)33(29)47)39(55)15-3-1-13-9-25(59-23(13)11-15)41-53-19-5-17-8-22-20(6-18(17)7-21(19)57-41)54-42(58-22)26-10-14-2-4-16(12-24(14)60-26)40(56)28-31(45)35(49)38(52)36(50)32(28)46/h1-12H.
What are the key properties of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 862.68 g/mol, XLogP of 12.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169314305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).