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

C44H16F10N2S2 — CID 169314048

IUPAC2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1c(F)c(F)c(-c2ccc3cc(-c4nc5cc6cc7sc(-c8ccc9cc(-c%10c(F)c(F)c(F)c(F)c%10F)ccc9c8)nc7cc6cc5s4)ccc3c2)c(F)c1F
InChIInChI=1S/C44H16F10N2S2/c45-33-31(34(46)38(50)41(53)37(33)49)21-5-1-19-11-23(7-3-17(19)9-21)43-55-27-13-25-16-30-28(14-26(25)15-29(27)57-43)56-44(58-30)24-8-4-18-10-22(6-2-20(18)12-24)32-35(47)39(51)42(54)40(52)36(32)48/h1-16H
InChIKeyNYRFBINREDLJHR-UHFFFAOYSA-N
MW826.74 g/mol
LogP14.42
Rot. Bonds4

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

2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314048) has the molecular formula C44H16F10N2S2 and a molecular weight of 826.74 g/mol. Its IUPAC name is 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314048
Molecular FormulaC44H16F10N2S2
Molecular Weight826.74 g/mol
Exact Mass826.06
IUPAC Name2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1c(F)c(F)c(-c2ccc3cc(-c4nc5cc6cc7sc(-c8ccc9cc(-c%10c(F)c(F)c(F)c(F)c%10F)ccc9c8)nc7cc6cc5s4)ccc3c2)c(F)c1F
InChIInChI=1S/C44H16F10N2S2/c45-33-31(34(46)38(50)41(53)37(33)49)21-5-1-19-11-23(7-3-17(19)9-21)43-55-27-13-25-16-30-28(14-26(25)15-29(27)57-43)56-44(58-30)24-8-4-18-10-22(6-2-20(18)12-24)32-35(47)39(51)42(54)40(52)36(32)48/h1-16H
InChIKeyNYRFBINREDLJHR-UHFFFAOYSA-N
XLogP14.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.74
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850313
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazol-6-amine
CID 66201699
2-[4-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]-6-methyl-1,3-benzothiazole
CID 166850337
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
[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
2,6-bis(4-methoxyphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 58983612
2-[4-[6-[4-(3,5-difluorophenyl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850431
2-[4-[2-(4-benzo[f][1,3]benzothiazol-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]benzo[f][1,3]benzothiazole
CID 138646067
6-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)naphthalen-2-ol
CID 118286198
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-naphthalen-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 170404333

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-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)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314048) is 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-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)naphthalen-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)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1c(F)c(F)c(-c2ccc3cc(-c4nc5cc6cc7sc(-c8ccc9cc(-c%10c(F)c(F)c(F)c(F)c%10F)ccc9c8)nc7cc6cc5s4)ccc3c2)c(F)c1F.
What is the InChIKey of 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is NYRFBINREDLJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H16F10N2S2/c45-33-31(34(46)38(50)41(53)37(33)49)21-5-1-19-11-23(7-3-17(19)9-21)43-55-27-13-25-16-30-28(14-26(25)15-29(27)57-43)56-44(58-30)24-8-4-18-10-22(6-2-20(18)12-24)32-35(47)39(51)42(54)40(52)36(32)48/h1-16H.
What are the key properties of 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 826.74 g/mol, XLogP of 14.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).