2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole

C39H20F5NS — CID 166850313

IUPAC2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
SMILESFc1c(F)c(F)c(-c2ccc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8s7)cc6)ccc5c4)ccc3c2)c(F)c1F
InChIInChI=1S/C39H20F5NS/c40-34-33(35(41)37(43)38(44)36(34)42)30-16-15-28-19-27(13-14-29(28)20-30)26-12-11-24-17-23(9-10-25(24)18-26)21-5-7-22(8-6-21)39-45-31-3-1-2-4-32(31)46-39/h1-20H
InChIKeyNXULLZXLNSYUMT-UHFFFAOYSA-N
MW629.65 g/mol
LogP11.97
Rot. Bonds4

About 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole

2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 166850313) has the molecular formula C39H20F5NS and a molecular weight of 629.65 g/mol. Its IUPAC name is 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
PubChem CID166850313
Molecular FormulaC39H20F5NS
Molecular Weight629.65 g/mol
Exact Mass629.12
IUPAC Name2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
SMILESFc1c(F)c(F)c(-c2ccc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8s7)cc6)ccc5c4)ccc3c2)c(F)c1F
InChIInChI=1S/C39H20F5NS/c40-34-33(35(41)37(43)38(44)36(34)42)30-16-15-28-19-27(13-14-29(28)20-30)26-12-11-24-17-23(9-10-25(24)18-26)21-5-7-22(8-6-21)39-45-31-3-1-2-4-32(31)46-39/h1-20H
InChIKeyNXULLZXLNSYUMT-UHFFFAOYSA-N
XLogP11.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(3,5-difluorophenyl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850431
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
CID 171056370
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-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 70829910
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol
CID 136865282
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole (CID 166850313) is 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole is Fc1c(F)c(F)c(-c2ccc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8s7)cc6)ccc5c4)ccc3c2)c(F)c1F.
What is the InChIKey of 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?
The InChIKey is NXULLZXLNSYUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20F5NS/c40-34-33(35(41)37(43)38(44)36(34)42)30-16-15-28-19-27(13-14-29(28)20-30)26-12-11-24-17-23(9-10-25(24)18-26)21-5-7-22(8-6-21)39-45-31-3-1-2-4-32(31)46-39/h1-20H.
What are the key properties of 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?
2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 629.65 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 166850313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).