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

C42H14F10N4O2S2 — CID 169313997

IUPAC2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1c(F)c(F)c(-c2ccc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9ccc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9)s8)nc7cc6cc5o4)s3)cc2)c(F)c1F
InChIInChI=1S/C42H14F10N4O2S2/c43-29-27(30(44)34(48)37(51)33(29)47)15-1-5-17(6-2-15)41-53-13-25(59-41)39-55-21-9-19-12-24-22(10-20(19)11-23(21)57-39)56-40(58-24)26-14-54-42(60-26)18-7-3-16(4-8-18)28-31(45)35(49)38(52)36(50)32(28)46/h1-14H
InChIKeyFTJXJUQWEOSOSV-UHFFFAOYSA-N
MW860.71 g/mol
LogP13.43
Rot. Bonds6

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

2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169313997) has the molecular formula C42H14F10N4O2S2 and a molecular weight of 860.71 g/mol. Its IUPAC name is 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169313997
Molecular FormulaC42H14F10N4O2S2
Molecular Weight860.71 g/mol
Exact Mass860.04
IUPAC Name2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1c(F)c(F)c(-c2ccc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9ccc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9)s8)nc7cc6cc5o4)s3)cc2)c(F)c1F
InChIInChI=1S/C42H14F10N4O2S2/c43-29-27(30(44)34(48)37(51)33(29)47)15-1-5-17(6-2-15)41-53-13-25(59-41)39-55-21-9-19-12-24-22(10-20(19)11-23(21)57-39)56-40(58-24)26-14-54-42(60-26)18-7-3-16(4-8-18)28-31(45)35(49)38(52)36(50)32(28)46/h1-14H
InChIKeyFTJXJUQWEOSOSV-UHFFFAOYSA-N
XLogP13.43
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.71
LogP ≤ 513.43
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 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169313997) is 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1c(F)c(F)c(-c2ccc(-c3ncc(-c4nc5cc6cc7oc(-c8cnc(-c9ccc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9)s8)nc7cc6cc5o4)s3)cc2)c(F)c1F.
What is the InChIKey of 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is FTJXJUQWEOSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H14F10N4O2S2/c43-29-27(30(44)34(48)37(51)33(29)47)15-1-5-17(6-2-15)41-53-13-25(59-41)39-55-21-9-19-12-24-22(10-20(19)11-23(21)57-39)56-40(58-24)26-14-54-42(60-26)18-7-3-16(4-8-18)28-31(45)35(49)38(52)36(50)32(28)46/h1-14H.
What are the key properties of 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 860.71 g/mol, XLogP of 13.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1,3-thiazol-5-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169313997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).