2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole

C151H95N15O2S — CID 158410151

IUPAC2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc5ccccc5o4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cncc6ccccc56)cc(-c5cncc6ccccc56)c4)cc(-c4nc5ccccc5o4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cncc6ccccc56)cc(-c5cncc6ccccc56)c4)cc(-c4nc5ccccc5s4)c3)c2)c1
InChIInChI=1S/C53H33N5O.C53H33N5S.C45H29N5O/c2*1-3-13-47-36(9-1)30-56-32-49(47)44-23-43(24-45(27-44)50-33-57-31-37-10-2-4-14-48(37)50)42-22-41(25-46(26-42)53-58-51-15-5-6-16-52(51)59-53)40-20-38(34-11-7-17-54-28-34)19-39(21-40)35-12-8-18-55-29-35;1-2-12-44-43(11-1)50-45(51-44)42-24-40(38-19-34(30-7-3-13-46-26-30)17-35(20-38)31-8-4-14-47-27-31)23-41(25-42)39-21-36(32-9-5-15-48-28-32)18-37(22-39)33-10-6-16-49-29-33/h2*1-33H;1-29H
InChIKeyGZFAJWMGHUHGJU-UHFFFAOYSA-N
MW2183.59 g/mol
LogP38.31
Rot. Bonds21

About 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole

2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 158410151) has the molecular formula C151H95N15O2S and a molecular weight of 2183.59 g/mol. Its IUPAC name is 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID158410151
Molecular FormulaC151H95N15O2S
Molecular Weight2183.59 g/mol
Exact Mass2181.75
IUPAC Name2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc5ccccc5o4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cncc6ccccc56)cc(-c5cncc6ccccc56)c4)cc(-c4nc5ccccc5o4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cncc6ccccc56)cc(-c5cncc6ccccc56)c4)cc(-c4nc5ccccc5s4)c3)c2)c1
InChIInChI=1S/C53H33N5O.C53H33N5S.C45H29N5O/c2*1-3-13-47-36(9-1)30-56-32-49(47)44-23-43(24-45(27-44)50-33-57-31-37-10-2-4-14-48(37)50)42-22-41(25-46(26-42)53-58-51-15-5-6-16-52(51)59-53)40-20-38(34-11-7-17-54-28-34)19-39(21-40)35-12-8-18-55-29-35;1-2-12-44-43(11-1)50-45(51-44)42-24-40(38-19-34(30-7-3-13-46-26-30)17-35(20-38)31-8-4-14-47-27-31)23-41(25-42)39-21-36(32-9-5-15-48-28-32)18-37(22-39)33-10-6-16-49-29-33/h2*1-33H;1-29H
InChIKeyGZFAJWMGHUHGJU-UHFFFAOYSA-N
XLogP38.31
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002183.59
LogP ≤ 538.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[6-(1,3-Benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645298
tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157506265
tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157683637
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157820441
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158259623
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158281340
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-methyl-1,3-thiazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-methyl-1,3-oxazole;6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
CID 158679669
5-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-4-(difluoromethoxy)benzene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-chromene;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;6-tert-butyl-2,2-dimethyl-3,4-dihydrochromene;1-tert-butyl-4-methoxybenzene;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
CID 158852118
CID 159386640
CID 159386640
2-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
CID 159630054
5-Chloro-2-propan-2-ylpyridine;cumene;5-fluoro-2-propan-2-ylpyridine;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;4-propan-2-yloxane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-5-(2,2,2-trifluoroethyl)pyridine
CID 159749726
tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160059048

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole (CID 158410151) is 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole is c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4nc5ccccc5o4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cncc6ccccc56)cc(-c5cncc6ccccc56)c4)cc(-c4nc5ccccc5o4)c3)c2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-c3cc(-c4cc(-c5cncc6ccccc56)cc(-c5cncc6ccccc56)c4)cc(-c4nc5ccccc5s4)c3)c2)c1.
What is the InChIKey of 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is GZFAJWMGHUHGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5O.C53H33N5S.C45H29N5O/c2*1-3-13-47-36(9-1)30-56-32-49(47)44-23-43(24-45(27-44)50-33-57-31-37-10-2-4-14-48(37)50)42-22-41(25-46(26-42)53-58-51-15-5-6-16-52(51)59-53)40-20-38(34-11-7-17-54-28-34)19-39(21-40)35-12-8-18-55-29-35;1-2-12-44-43(11-1)50-45(51-44)42-24-40(38-19-34(30-7-3-13-46-26-30)17-35(20-38)31-8-4-14-47-27-31)23-41(25-42)39-21-36(32-9-5-15-48-28-32)18-37(22-39)33-10-6-16-49-29-33/h2*1-33H;1-29H.
What are the key properties of 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 2183.59 g/mol, XLogP of 38.31, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzothiazole;2-[3-[3,5-di(isoquinolin-4-yl)phenyl]-5-(3,5-dipyridin-3-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 158410151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).