2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole

C136H86N10O2S2 — CID 157219701

About 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole

2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole (PubChem CID 157219701) has the molecular formula C136H86N10O2S2 and a molecular weight of 1956.39 g/mol. Its IUPAC name is 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole
• PubChem CID: 157219701
• Molecular Formula: C136H86N10O2S2
• Molecular Weight: 1956.39 g/mol
• Exact Mass: 1954.64
• IUPAC Name: 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole
• SMILES: c1cncc(-c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)cc(-c3c4ccccc4cc4ccccc34)c2)c1.c1cncc(-c2cc(-c3cccc4ccccc34)cc(-c3ccc(-c4nc5ccccc5s4)cc3)n2)c1.c1cncc(-c2cc(-c3ccncc3)cc(-c3ccc(-c4nc5ccccc5o4)c4ccccc34)c2)c1.c1cncc(-c2cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4cc4ccccc34)c2)c1
• InChI: InChI=1S/C38H24N2O.C33H21N3O.C33H21N3S.C32H20N2S/c1-3-11-33-27(8-1)20-28-9-2-4-12-34(28)37(33)32-22-30(21-31(23-32)29-10-7-19-39-24-29)25-15-17-26(18-16-25)38-40-35-13-5-6-14-36(35)41-38;1-2-8-29-28(7-1)27(11-12-30(29)33-36-31-9-3-4-10-32(31)37-33)26-19-24(22-13-16-34-17-14-22)18-25(20-26)23-6-5-15-35-21-23;1-2-10-27-22(7-1)8-5-11-28(27)26-19-30(35-31(20-26)25-9-6-18-34-21-25)23-14-16-24(17-15-23)33-36-29-12-3-4-13-32(29)37-33;1-3-11-27-21(8-1)16-22-9-2-4-12-28(22)31(27)25-17-24(23-10-7-15-33-20-23)18-26(19-25)32-34-29-13-5-6-14-30(29)35-32/h1-24H;2*1-21H;1-20H
• InChIKey: ASVIZKZRVCSTIU-UHFFFAOYSA-N
• XLogP: 36.54
• TPSA: 155.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.39
LogP ≤ 5	36.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole?

The IUPAC name of 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole (CID 157219701) is 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole?

The canonical SMILES for 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole is c1cncc(-c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)cc(-c3c4ccccc4cc4ccccc34)c2)c1.c1cncc(-c2cc(-c3cccc4ccccc34)cc(-c3ccc(-c4nc5ccccc5s4)cc3)n2)c1.c1cncc(-c2cc(-c3ccncc3)cc(-c3ccc(-c4nc5ccccc5o4)c4ccccc34)c2)c1.c1cncc(-c2cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4cc4ccccc34)c2)c1.

What is the InChIKey of 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole?

The InChIKey is ASVIZKZRVCSTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O.C33H21N3O.C33H21N3S.C32H20N2S/c1-3-11-33-27(8-1)20-28-9-2-4-12-34(28)37(33)32-22-30(21-31(23-32)29-10-7-19-39-24-29)25-15-17-26(18-16-25)38-40-35-13-5-6-14-36(35)41-38;1-2-8-29-28(7-1)27(11-12-30(29)33-36-31-9-3-4-10-32(31)37-33)26-19-24(22-13-16-34-17-14-22)18-25(20-26)23-6-5-15-35-21-23;1-2-10-27-22(7-1)8-5-11-28(27)26-19-30(35-31(20-26)25-9-6-18-34-21-25)23-14-16-24(17-15-23)33-36-29-12-3-4-13-32(29)37-33;1-3-11-27-21(8-1)16-22-9-2-4-12-28(22)31(27)25-17-24(23-10-7-15-33-20-23)18-26(19-25)32-34-29-13-5-6-14-30(29)35-32/h1-24H;2*1-21H;1-20H.

What are the key properties of 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole?

2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole has a molecular weight of 1956.39 g/mol, XLogP of 36.54, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-1,3-benzothiazole;2-[4-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(4-naphthalen-1-yl-6-pyridin-3-yl-2-pyridinyl)phenyl]-1,3-benzothiazole;2-[4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 157219701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).