2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole

C134H83F6N15S4 — CID 161244750

IUPAC2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6cnccc56)c4)c3)n2-c2ccccc2)cc(C(F)(F)F)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cccnc4)cc(-c4nc5ccccc5s4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc4ccccc4s3)c2)c1.c1cncc(-c2cccc(-c3cc(-c4cccnc4)cc(-c4nc5ccccc5s4)c3)c2)c1
InChIInChI=1S/C48H27F6N5S.C34H22N4S.C29H19N3S.C23H15N3S/c49-47(50,51)35-23-33(24-36(26-35)48(52,53)54)45-58-57-44(59(45)37-12-2-1-3-13-37)30-11-8-10-28(19-30)31-20-32(22-34(21-31)46-56-42-15-6-7-16-43(42)60-46)40-25-29-9-4-5-14-38(29)41-27-55-18-17-39(40)41;1-2-10-33-32(9-1)38-34(39-33)31-18-28(25-8-5-13-37-22-25)17-30(19-31)29-15-26(23-6-3-11-35-20-23)14-27(16-29)24-7-4-12-36-21-24;1-2-11-28-27(10-1)32-29(33-28)26-16-24(15-25(17-26)23-9-5-13-31-19-23)21-7-3-6-20(14-21)22-8-4-12-30-18-22;1-2-8-22-21(7-1)26-23(27-22)20-12-18(16-5-3-9-24-14-16)11-19(13-20)17-6-4-10-25-15-17/h1-27H;1-22H;1-19H;1-15H
InChIKeyVAMGHPMZOBHFLV-UHFFFAOYSA-N
MW2145.50 g/mol
LogP36.61
Rot. Bonds18

About 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole

2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 161244750) has the molecular formula C134H83F6N15S4 and a molecular weight of 2145.50 g/mol. Its IUPAC name is 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole
PubChem CID161244750
Molecular FormulaC134H83F6N15S4
Molecular Weight2145.50 g/mol
Exact Mass2143.57
IUPAC Name2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6cnccc56)c4)c3)n2-c2ccccc2)cc(C(F)(F)F)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cccnc4)cc(-c4nc5ccccc5s4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc4ccccc4s3)c2)c1.c1cncc(-c2cccc(-c3cc(-c4cccnc4)cc(-c4nc5ccccc5s4)c3)c2)c1
InChIInChI=1S/C48H27F6N5S.C34H22N4S.C29H19N3S.C23H15N3S/c49-47(50,51)35-23-33(24-36(26-35)48(52,53)54)45-58-57-44(59(45)37-12-2-1-3-13-37)30-11-8-10-28(19-30)31-20-32(22-34(21-31)46-56-42-15-6-7-16-43(42)60-46)40-25-29-9-4-5-14-38(29)41-27-55-18-17-39(40)41;1-2-10-33-32(9-1)38-34(39-33)31-18-28(25-8-5-13-37-22-25)17-30(19-31)29-15-26(23-6-3-11-35-20-23)14-27(16-29)24-7-4-12-36-21-24;1-2-11-28-27(10-1)32-29(33-28)26-16-24(15-25(17-26)23-9-5-13-31-19-23)21-7-3-6-20(14-21)22-8-4-12-30-18-22;1-2-8-22-21(7-1)26-23(27-22)20-12-18(16-5-3-9-24-14-16)11-19(13-20)17-6-4-10-25-15-17/h1-27H;1-22H;1-19H;1-15H
InChIKeyVAMGHPMZOBHFLV-UHFFFAOYSA-N
XLogP36.61
TPSA185.39 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002145.50
LogP ≤ 536.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[3-Benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439658
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
2-[3-Benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 88896510
14-[6-Ethenyl-9-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-7-prop-1-enyl-20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl]-3-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123765260
2-[1-(4-Tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium;4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[3,2-d]pyrimidin-3-ium
CID 157110986
CID 157551886
CID 157551886
2,3-Diphenylindazole;1-fluoro-2-phenylimidazo[1,2-a]quinoline;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine;2-naphthalen-2-ylimidazo[1,2-a]pyridine;2-phenyl-1,3-benzothiazole;2-phenylimidazo[1,2-a]pyridine;1-phenylindazole;2-phenylindazole;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyridine;2-phenyl-3-(trifluoromethyl)imidazo[1,2-a]pyridine;2-thiophen-2-ylpyridine
CID 157653295
2,3-Diphenylindazole;1-fluoro-2-phenylimidazo[1,2-a]quinoline;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine;2-phenyl-1,3-benzothiazole;2-phenylimidazo[1,2-a]pyridine;1-phenylindazole;2-phenylindazole;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyridine;2-phenyl-3-(trifluoromethyl)imidazo[1,2-a]pyridine;2-thiophen-2-ylpyridine
CID 158435881
2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine
CID 158607463
tris(2-(2H-dibenzothiophen-2-id-3-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 159027193
2-[3-[9,9-Dimethyl-7-[3-(5-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]fluoren-2-yl]phenyl]-5-methyl-[1,3]thiazolo[4,5-b]pyridine;6-[9,9-dimethyl-7-(2-phenyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)fluoren-2-yl]-2-phenyl-[1,3]thiazolo[4,5-b]pyridine;5-methyl-2-[3-[7-[3-(5-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-1,8-naphthyridin-2-yl]phenyl]-[1,3]thiazolo[4,5-b]pyridine;5-methyl-2-[6-[3-[6-(5-methyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-[1,3]thiazolo[4,5-b]pyridine;2-(6-methyl-2-pyridinyl)-6-[7-[2-(6-methyl-2-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-9,9-bis(trifluoromethyl)fluoren-2-yl]-[1,3]thiazolo[4,5-b]pyridine
CID 159455644
3,7-Bis(2,6-dimethylphenyl)-2,8-dimethyl-11-(trifluoromethyl)-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene;3,7-bis(2,6-dimethylphenyl)-2,8,11-trimethyl-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene;10,18-dimethyl-3,25-diaza-10,18,27-triazoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,24]heptacosa-4,6,8,10,12(27),13,15,17,19,21,23-undecaene;10,18-dithia-3,25,27-triazoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,24]heptacosa-3(11),4,6,8,12(27),13,15,17(25),19,21,23-undecaene;3,19,21-triazoniapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene;2,8,11-trimethyl-3,7-bis(2,4,6-trimethylphenyl)-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene
CID 159537615

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole (CID 161244750) is 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole is FC(F)(F)c1cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6cnccc56)c4)c3)n2-c2ccccc2)cc(C(F)(F)F)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cccnc4)cc(-c4nc5ccccc5s4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3nc4ccccc4s3)c2)c1.c1cncc(-c2cccc(-c3cc(-c4cccnc4)cc(-c4nc5ccccc5s4)c3)c2)c1.
What is the InChIKey of 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is VAMGHPMZOBHFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27F6N5S.C34H22N4S.C29H19N3S.C23H15N3S/c49-47(50,51)35-23-33(24-36(26-35)48(52,53)54)45-58-57-44(59(45)37-12-2-1-3-13-37)30-11-8-10-28(19-30)31-20-32(22-34(21-31)46-56-42-15-6-7-16-43(42)60-46)40-25-29-9-4-5-14-38(29)41-27-55-18-17-39(40)41;1-2-10-33-32(9-1)38-34(39-33)31-18-28(25-8-5-13-37-22-25)17-30(19-31)29-15-26(23-6-3-11-35-20-23)14-27(16-29)24-7-4-12-36-21-24;1-2-11-28-27(10-1)32-29(33-28)26-16-24(15-25(17-26)23-9-5-13-31-19-23)21-7-3-6-20(14-21)22-8-4-12-30-18-22;1-2-8-22-21(7-1)26-23(27-22)20-12-18(16-5-3-9-24-14-16)11-19(13-20)17-6-4-10-25-15-17/h1-27H;1-22H;1-19H;1-15H.
What are the key properties of 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole?
2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 2145.50 g/mol, XLogP of 36.61, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzo[h]isoquinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole;2-[3-(3,5-dipyridin-3-ylphenyl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-pyridin-3-yl-5-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 161244750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).