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

C38H10F10N4S4 — CID 169314292

IUPAC2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1c(F)c(F)c(-c2cc3sc(-c4nc5cc6cc7sc(-c8cc9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9s8)nc7cc6cc5s4)cc3cn2)c(F)c1F
InChIInChI=1S/C38H10F10N4S4/c39-27-25(28(40)32(44)35(47)31(27)43)17-7-19-13(9-49-17)5-23(53-19)37-51-15-1-11-3-22-16(2-12(11)4-21(15)55-37)52-38(56-22)24-6-14-10-50-18(8-20(14)54-24)26-29(41)33(45)36(48)34(46)30(26)42/h1-10H
InChIKeySHOAIXDOCVHQNK-UHFFFAOYSA-N
MW840.77 g/mol
LogP13.34
Rot. Bonds4

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

2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314292) has the molecular formula C38H10F10N4S4 and a molecular weight of 840.77 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]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314292
Molecular FormulaC38H10F10N4S4
Molecular Weight840.77 g/mol
Exact Mass839.96
IUPAC Name2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1c(F)c(F)c(-c2cc3sc(-c4nc5cc6cc7sc(-c8cc9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9s8)nc7cc6cc5s4)cc3cn2)c(F)c1F
InChIInChI=1S/C38H10F10N4S4/c39-27-25(28(40)32(44)35(47)31(27)43)17-7-19-13(9-49-17)5-23(53-19)37-51-15-1-11-3-22-16(2-12(11)4-21(15)55-37)52-38(56-22)24-6-14-10-50-18(8-20(14)54-24)26-29(41)33(45)36(48)34(46)30(26)42/h1-10H
InChIKeySHOAIXDOCVHQNK-UHFFFAOYSA-N
XLogP13.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.77
LogP ≤ 513.34
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]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314292) is 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
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]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1c(F)c(F)c(-c2cc3sc(-c4nc5cc6cc7sc(-c8cc9cnc(-c%10c(F)c(F)c(F)c(F)c%10F)cc9s8)nc7cc6cc5s4)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]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is SHOAIXDOCVHQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H10F10N4S4/c39-27-25(28(40)32(44)35(47)31(27)43)17-7-19-13(9-49-17)5-23(53-19)37-51-15-1-11-3-22-16(2-12(11)4-21(15)55-37)52-38(56-22)24-6-14-10-50-18(8-20(14)54-24)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]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 840.77 g/mol, XLogP of 13.34, 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]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).