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

C42H12F10N2O2S4 — CID 169313983

IUPAC[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc2cc(-c3nc4cc5cc6sc(-c7cc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4s3)sc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C42H12F10N2O2S4/c43-29-27(30(44)34(48)37(51)33(29)47)39(55)15-3-1-13-7-25(57-21(13)9-15)41-53-19-5-17-12-24-20(6-18(17)11-23(19)59-41)54-42(60-24)26-8-14-2-4-16(10-22(14)58-26)40(56)28-31(45)35(49)38(52)36(50)32(28)46/h1-12H
InChIKeyPQDSGEWEGFQWCX-UHFFFAOYSA-N
MW894.82 g/mol
LogP13.68
Rot. Bonds6

About [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169313983) has the molecular formula C42H12F10N2O2S4 and a molecular weight of 894.82 g/mol. Its IUPAC name is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID169313983
Molecular FormulaC42H12F10N2O2S4
Molecular Weight894.82 g/mol
Exact Mass893.96
IUPAC Name[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ccc2cc(-c3nc4cc5cc6sc(-c7cc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4s3)sc2c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C42H12F10N2O2S4/c43-29-27(30(44)34(48)37(51)33(29)47)39(55)15-3-1-13-7-25(57-21(13)9-15)41-53-19-5-17-12-24-20(6-18(17)11-23(19)59-41)54-42(60-24)26-8-14-2-4-16(10-22(14)58-26)40(56)28-31(45)35(49)38(52)36(50)32(28)46/h1-12H
InChIKeyPQDSGEWEGFQWCX-UHFFFAOYSA-N
XLogP13.68
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.82
LogP ≤ 513.68
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'}

Analyze [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone with MolForge

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Related Compounds

[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169314161
2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314048
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
[2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
CID 169314076
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
2-(5-fluoro-2-pyridinyl)-1-benzothiophene-6-carboxamide
CID 45142264
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
[2-[7-(thiophene-2-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-thiophen-2-ylmethanone
CID 169314249
1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
CID 46894467
4-(5,6-dichloro-1,3-benzothiazol-2-yl)benzoyl chloride
CID 20556656
2,7-bis(5-pyridin-4-ylthiophen-2-yl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314021

Frequently Asked Questions

What is the IUPAC name of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169313983) is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)-1-benzothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1ccc2cc(-c3nc4cc5cc6sc(-c7cc8ccc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4s3)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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is PQDSGEWEGFQWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H12F10N2O2S4/c43-29-27(30(44)34(48)37(51)33(29)47)39(55)15-3-1-13-7-25(57-21(13)9-15)41-53-19-5-17-12-24-20(6-18(17)11-23(19)59-41)54-42(60-24)26-8-14-2-4-16(10-22(14)58-26)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]benzothiazolo[6,5-f][1,3]benzothiazol-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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 894.82 g/mol, XLogP of 13.68, 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]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1-benzothiophen-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169313983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).