2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole

C157H95N19O2S2 — CID 158716365

About 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole

2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole (PubChem CID 158716365) has the molecular formula C157H95N19O2S2 and a molecular weight of 2343.75 g/mol. Its IUPAC name is 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole
• PubChem CID: 158716365
• Molecular Formula: C157H95N19O2S2
• Molecular Weight: 2343.75 g/mol
• Exact Mass: 2341.74
• IUPAC Name: 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole
• SMILES: c1ccc(-c2nc(-c3cc(-c4nc5ccccc5n4-c4ccccc4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)n(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)nc3cncnc32)cc1.c1ccc2c(-c3cc(-c4cc5ccccn5c4)nc(-c4nc5ccccc5o4)c3)c3ccccc3cc2c1.c1ccc2c(-c3cc(-c4nc5ccccc5o4)nc(-c4nc5ccccc5s4)c3)c3ccccc3cc2c1
• InChI: InChI=1S/C54H34N6.C36H21N7S.C34H21N3O.C33H19N3OS/c1-5-16-38(17-6-1)50-51(39-18-7-2-8-19-39)60(41-24-11-4-12-25-41)54(58-50)46-34-45(53-57-44-26-13-14-27-47(44)59(53)40-22-9-3-10-23-40)55-52(56-46)43-33-31-37-29-28-35-20-15-21-36-30-32-42(43)49(37)48(35)36;1-2-9-26(10-3-1)43-34(41-30-20-37-21-40-35(30)43)24-16-23(17-25(18-24)36-42-29-12-4-5-13-31(29)44-36)28-19-22-8-6-14-38-32(22)33-27(28)11-7-15-39-33;1-3-12-27-22(9-1)17-23-10-2-4-13-28(23)33(27)24-19-30(25-18-26-11-7-8-16-37(26)21-25)35-31(20-24)34-36-29-14-5-6-15-32(29)38-34;1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)31(23)22-18-27(32-35-25-13-5-7-15-29(25)37-32)34-28(19-22)33-36-26-14-6-8-16-30(26)38-33/h1-34H;1-21H;1-21H;1-19H
• InChIKey: IJIZJSUZODQQFY-UHFFFAOYSA-N
• XLogP: 39.68
• TPSA: 238.83 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2343.75
LogP ≤ 5	39.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole?

The IUPAC name of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole (CID 158716365) is 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole.

What is the SMILES notation for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole?

The canonical SMILES for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole is c1ccc(-c2nc(-c3cc(-c4nc5ccccc5n4-c4ccccc4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)n(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)nc3cncnc32)cc1.c1ccc2c(-c3cc(-c4cc5ccccn5c4)nc(-c4nc5ccccc5o4)c3)c3ccccc3cc2c1.c1ccc2c(-c3cc(-c4nc5ccccc5o4)nc(-c4nc5ccccc5s4)c3)c3ccccc3cc2c1.

What is the InChIKey of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole?

The InChIKey is IJIZJSUZODQQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6.C36H21N7S.C34H21N3O.C33H19N3OS/c1-5-16-38(17-6-1)50-51(39-18-7-2-8-19-39)60(41-24-11-4-12-25-41)54(58-50)46-34-45(53-57-44-26-13-14-27-47(44)59(53)40-22-9-3-10-23-40)55-52(56-46)43-33-31-37-29-28-35-20-15-21-36-30-32-42(43)49(37)48(35)36;1-2-9-26(10-3-1)43-34(41-30-20-37-21-40-35(30)43)24-16-23(17-25(18-24)36-42-29-12-4-5-13-31(29)44-36)28-19-22-8-6-14-38-32(22)33-27(28)11-7-15-39-33;1-3-12-27-22(9-1)17-23-10-2-4-13-28(23)33(27)24-19-30(25-18-26-11-7-8-16-37(26)21-25)35-31(20-24)34-36-29-14-5-6-15-32(29)38-34;1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)31(23)22-18-27(32-35-25-13-5-7-15-29(25)37-32)34-28(19-22)33-36-26-14-6-8-16-30(26)38-33/h1-34H;1-21H;1-21H;1-19H.

What are the key properties of 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole?

2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole has a molecular weight of 2343.75 g/mol, XLogP of 39.68, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole;2-(4-anthracen-9-yl-6-indolizin-2-yl-2-pyridinyl)-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(9-phenylpurin-8-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(1,4,5-triphenylimidazol-2-yl)pyrimidin-4-yl]benzimidazole is sourced from PubChem (CID 158716365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).