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

C38H10F10N4O2S2 — CID 169314127

IUPAC2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1c(F)c(F)c(-c2cc3sc(-c4nc5cc6cc7oc(-c8cc9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9s8)nc7cc6cc5o4)cc3cn2)c(F)c1F
InChIInChI=1S/C38H10F10N4O2S2/c39-27-25(28(40)32(44)35(47)31(27)43)17-7-21-13(9-49-17)5-23(55-21)37-51-15-1-11-3-20-16(2-12(11)4-19(15)53-37)52-38(54-20)24-6-14-10-50-18(8-22(14)56-24)26-29(41)33(45)36(48)34(46)30(26)42/h1-10H
InChIKeyWKVPIPWOCRUGCZ-UHFFFAOYSA-N
MW808.64 g/mol
LogP12.40
Rot. Bonds4

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

2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314127) has the molecular formula C38H10F10N4O2S2 and a molecular weight of 808.64 g/mol. Its IUPAC name is 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314127
Molecular FormulaC38H10F10N4O2S2
Molecular Weight808.64 g/mol
Exact Mass808.01
IUPAC Name2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1c(F)c(F)c(-c2cc3sc(-c4nc5cc6cc7oc(-c8cc9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9s8)nc7cc6cc5o4)cc3cn2)c(F)c1F
InChIInChI=1S/C38H10F10N4O2S2/c39-27-25(28(40)32(44)35(47)31(27)43)17-7-21-13(9-49-17)5-23(55-21)37-51-15-1-11-3-20-16(2-12(11)4-19(15)53-37)52-38(54-20)24-6-14-10-50-18(8-22(14)56-24)26-29(41)33(45)36(48)34(46)30(26)42/h1-10H
InChIKeyWKVPIPWOCRUGCZ-UHFFFAOYSA-N
XLogP12.40
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.64
LogP ≤ 512.40
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[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314127) is 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1c(F)c(F)c(-c2cc3sc(-c4nc5cc6cc7oc(-c8cc9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9s8)nc7cc6cc5o4)cc3cn2)c(F)c1F.
What is the InChIKey of 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is WKVPIPWOCRUGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H10F10N4O2S2/c39-27-25(28(40)32(44)35(47)31(27)43)17-7-21-13(9-49-17)5-23(55-21)37-51-15-1-11-3-20-16(2-12(11)4-19(15)53-37)52-38(54-20)24-6-14-10-50-18(8-22(14)56-24)26-29(41)33(45)36(48)34(46)30(26)42/h1-10H.
What are the key properties of 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 808.64 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).