2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole

C135H90BN11O6S2 — CID 157323260

IUPAC2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole
SMILESCC1(C)COC(c2cc(-c3ccccc3)ccc2OB(c2ccccc2)c2ccccc2)=N1.c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2ccc(-c3nc4ccccc4s3)cc2)c1.c1ccc(-c2c(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)nc3c3nc(-c4nc5ccccc5o4)ccc23)cc1.c1ccc(-c2ccc3c(-c4ccc(-c5ncco5)nc4)c4ccccc4c(-c4ccc(-c5ncco5)nc4)c3c2)cc1
InChIInChI=1S/C38H22N4O2.C36H22N4O2.C32H20N2S2.C29H26BNO2/c1-3-11-23(12-4-1)33-25-19-21-29(37-41-27-15-7-9-17-31(27)43-37)39-35(25)36-26(34(33)24-13-5-2-6-14-24)20-22-30(40-36)38-42-28-16-8-10-18-32(28)44-38;1-2-6-23(7-3-1)24-10-13-29-30(20-24)34(26-12-15-32(40-22-26)36-38-17-19-42-36)28-9-5-4-8-27(28)33(29)25-11-14-31(39-21-25)35-37-16-18-41-35;1-3-10-29-27(8-1)33-31(35-29)23-16-12-21(13-17-23)25-6-5-7-26(20-25)22-14-18-24(19-15-22)32-34-28-9-2-4-11-30(28)36-32;1-29(2)21-32-28(31-29)26-20-23(22-12-6-3-7-13-22)18-19-27(26)33-30(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h1-22H;1-22H;1-20H;3-20H,21H2,1-2H3
InChIKeyBEKOIOYEIFCQHG-UHFFFAOYSA-N
MW2037.22 g/mol
LogP33.50
Rot. Bonds19

About 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole

2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole (PubChem CID 157323260) has the molecular formula C135H90BN11O6S2 and a molecular weight of 2037.22 g/mol. Its IUPAC name is 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole
PubChem CID157323260
Molecular FormulaC135H90BN11O6S2
Molecular Weight2037.22 g/mol
Exact Mass2035.66
IUPAC Name2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole
SMILESCC1(C)COC(c2cc(-c3ccccc3)ccc2OB(c2ccccc2)c2ccccc2)=N1.c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2ccc(-c3nc4ccccc4s3)cc2)c1.c1ccc(-c2c(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)nc3c3nc(-c4nc5ccccc5o4)ccc23)cc1.c1ccc(-c2ccc3c(-c4ccc(-c5ncco5)nc4)c4ccccc4c(-c4ccc(-c5ncco5)nc4)c3c2)cc1
InChIInChI=1S/C38H22N4O2.C36H22N4O2.C32H20N2S2.C29H26BNO2/c1-3-11-23(12-4-1)33-25-19-21-29(37-41-27-15-7-9-17-31(27)43-37)39-35(25)36-26(34(33)24-13-5-2-6-14-24)20-22-30(40-36)38-42-28-16-8-10-18-32(28)44-38;1-2-6-23(7-3-1)24-10-13-29-30(20-24)34(26-12-15-32(40-22-26)36-38-17-19-42-36)28-9-5-4-8-27(28)33(29)25-11-14-31(39-21-25)35-37-16-18-41-35;1-3-10-29-27(8-1)33-31(35-29)23-16-12-21(13-17-23)25-6-5-7-26(20-25)22-14-18-24(19-15-22)32-34-28-9-2-4-11-30(28)36-32;1-29(2)21-32-28(31-29)26-20-23(22-12-6-3-7-13-22)18-19-27(26)33-30(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h1-22H;1-22H;1-20H;3-20H,21H2,1-2H3
InChIKeyBEKOIOYEIFCQHG-UHFFFAOYSA-N
XLogP33.50
TPSA212.28 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002037.22
LogP ≤ 533.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole with MolForge

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Related Compounds

2-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-dimethylthieno[2,3-c]pyridin-3-yl]-1,3-oxazole;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-2-propan-2-ylthieno[2,3-c]pyridine;5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-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 157772432
methane;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-benzoxazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 158586125
2,2-difluoro-5-methyl-1,3-benzodioxole;ethane;5-methyl-1,3-benzodioxole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;6-methyl-4H-1,4-benzoxazin-3-one;7-methyl-4H-1,4-benzoxazin-3-one;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methyl-2H-chromene;7-methyl-2H-chromene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-1,3-dihydro-2-benzofuran;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-2,3-dihydro-1-benzofuran;6-methyl-3,4-dihydro-1,4-benzoxazin-2-one;7-methyl-3,4-dihydro-1,4-benzoxazin-2-one;6-methyl-3,4-dihydro-2H-chromene;7-methyl-3,4-dihydro-2H-chromene;1-methylnaphthalene;2-methylnaphthalene;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;2,2,3,3-tetrafluoro-6-methyl-1,4-benzodioxine
CID 161427636
2-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
CID 58479991
5-[3-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole
CID 58480082
2-[10-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
CID 58480105
5-[2-[6-[6-[4-[9-[3-(1,3-Benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
CID 147376835
2-[6-(1,3-Benzothiazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzothiazole;2-[6-(1,3-benzoxazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzoxazole;2-[1,6-bis(9,9-dimethylacridin-10-yl)-8-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenanthren-3-yl]-[1,3]oxazolo[5,4-b]pyridine;10-[6-(9,9-dimethylacridin-10-yl)-3,8-bis(1-phenylbenzimidazol-2-yl)phenanthren-1-yl]-9,9-dimethylacridine
CID 157063066
12-[3-(9,9-Diphenylfluoren-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine;12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine;12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine;12-[3-(1,5-naphthyridin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine;2-[4-[3-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3-benzothiazole;2-[4-[3-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3-benzoxazole;2-phenyl-5-[4-[3-(11-phenylindolo[2,3-i]phenanthridin-12-yl)phenyl]phenyl]-1,3,4-oxadiazole;11-phenyl-12-(3-quinolin-6-ylphenyl)indolo[2,3-i]phenanthridine
CID 157098270
2,5-Dimethyl-1-benzofuran;2,6-dimethyl-1,3-benzothiazole;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;2,5-dimethyl-1,3,4-oxadiazole;2,5-dimethyl-1,3-oxazole;bis(3,6-dimethylpyridazine);2,5-dimethylpyridine;1,5-dimethyl-1,2,3,4-tetrahydronaphthalene;2,5-dimethyl-1,3,4-thiadiazole;2,5-dimethyl-1,3-thiazole;2,5-dimethylthiophene;methane;1-methyl-4-(4-methylphenyl)benzene;5-methyl-2-(4-methylphenyl)pyridine;bis(1,4-xylene)
CID 157112068
3,9-dimethylcarbazole;3,5-dimethyl-2H-1,3-oxazole;1-methoxy-4-methylbenzene;2-methyl-1H-benzimidazole;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;4-methyl-2H-imidazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methylisoindole;1-methylnaphthalene;2-methylpyrimidine;5-methylpyrimidine;6-methylpyrrolo[3,4-b]pyrazine;bis(6-methylpyrrolo[3,4-b]pyridine);2-methylpyrrolo[3,4-c]pyridine;2-methylquinazoline;2-methylquinoxaline;2-methyl-4,5,6,7-tetrahydroisoindole;N,N,4-trimethylaniline
CID 157161544
CID 157168198
CID 157168198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole?
The IUPAC name of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole (CID 157323260) is 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole?
The canonical SMILES for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole is CC1(C)COC(c2cc(-c3ccccc3)ccc2OB(c2ccccc2)c2ccccc2)=N1.c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2ccc(-c3nc4ccccc4s3)cc2)c1.c1ccc(-c2c(-c3ccccc3)c3ccc(-c4nc5ccccc5o4)nc3c3nc(-c4nc5ccccc5o4)ccc23)cc1.c1ccc(-c2ccc3c(-c4ccc(-c5ncco5)nc4)c4ccccc4c(-c4ccc(-c5ncco5)nc4)c3c2)cc1.
What is the InChIKey of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole?
The InChIKey is BEKOIOYEIFCQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O2.C36H22N4O2.C32H20N2S2.C29H26BNO2/c1-3-11-23(12-4-1)33-25-19-21-29(37-41-27-15-7-9-17-31(27)43-37)39-35(25)36-26(34(33)24-13-5-2-6-14-24)20-22-30(40-36)38-42-28-16-8-10-18-32(28)44-38;1-2-6-23(7-3-1)24-10-13-29-30(20-24)34(26-12-15-32(40-22-26)36-38-17-19-42-36)28-9-5-4-8-27(28)33(29)25-11-14-31(39-21-25)35-37-16-18-41-35;1-3-10-29-27(8-1)33-31(35-29)23-16-12-21(13-17-23)25-6-5-7-26(20-25)22-14-18-24(19-15-22)32-34-28-9-2-4-11-30(28)36-32;1-29(2)21-32-28(31-29)26-20-23(22-12-6-3-7-13-22)18-19-27(26)33-30(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h1-22H;1-22H;1-20H;3-20H,21H2,1-2H3.
What are the key properties of 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole?
2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole has a molecular weight of 2037.22 g/mol, XLogP of 33.50, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzothiazole;2-[9-(1,3-benzoxazol-2-yl)-5,6-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole;[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylphenoxy]-diphenylborane;2-[5-[10-[6-(1,3-oxazol-2-yl)-3-pyridinyl]-2-phenylanthracen-9-yl]-2-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 157323260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).