2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine

C139H86N22O2S — CID 157281813

About 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine

2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine (PubChem CID 157281813) has the molecular formula C139H86N22O2S and a molecular weight of 2128.44 g/mol. Its IUPAC name is 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine
• PubChem CID: 157281813
• Molecular Formula: C139H86N22O2S
• Molecular Weight: 2128.44 g/mol
• Exact Mass: 2126.70
• IUPAC Name: 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine
• SMILES: c1ccc(-n2c(-c3cc(-c4cn5cccnc5n4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1.c1ccc(-n2cc(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)nn2)cc1.c1ccc(-n2cnc(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4nc5ccccc5o4)n3)n2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3nc4ccccc4o3)nc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C39H23N7.C34H21N5O.C33H20N6S.C33H22N4O/c1-2-10-27(11-3-1)46-34-13-5-4-12-30(34)43-38(46)32-22-31(33-23-45-21-7-20-40-39(45)44-33)41-37(42-32)29-19-17-26-15-14-24-8-6-9-25-16-18-28(29)36(26)35(24)25;1-2-12-25(13-3-1)39-21-35-33(38-39)29-19-24(20-30(36-29)34-37-28-16-8-9-17-31(28)40-34)32-26-14-6-4-10-22(26)18-23-11-5-7-15-27(23)32;1-2-9-25(10-3-1)39-20-29(37-38-39)23-16-22(17-24(18-23)33-36-28-12-4-5-13-30(28)40-33)27-19-21-8-6-14-34-31(21)32-26(27)11-7-15-35-32;1-3-14-24(15-4-1)37(25-16-5-2-6-17-25)31-22-29(33-35-28-20-9-10-21-30(28)38-33)34-32(36-31)27-19-11-13-23-12-7-8-18-26(23)27/h1-23H;1-21H;1-20H;1-22H
• InChIKey: AZTFMWYJTOZDSN-UHFFFAOYSA-N
• XLogP: 33.42
• TPSA: 267.85 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.44
LogP ≤ 5	33.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine?

The IUPAC name of 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine (CID 157281813) is 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine.

What is the SMILES notation for 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine?

The canonical SMILES for 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine is c1ccc(-n2c(-c3cc(-c4cn5cccnc5n4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1.c1ccc(-n2cc(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)nn2)cc1.c1ccc(-n2cnc(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4nc5ccccc5o4)n3)n2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3nc4ccccc4o3)nc(-c3cccc4ccccc34)n2)cc1.

What is the InChIKey of 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine?

The InChIKey is AZTFMWYJTOZDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N7.C34H21N5O.C33H20N6S.C33H22N4O/c1-2-10-27(11-3-1)46-34-13-5-4-12-30(34)43-38(46)32-22-31(33-23-45-21-7-20-40-39(45)44-33)41-37(42-32)29-19-17-26-15-14-24-8-6-9-25-16-18-28(29)36(26)35(24)25;1-2-12-25(13-3-1)39-21-35-33(38-39)29-19-24(20-30(36-29)34-37-28-16-8-9-17-31(28)40-34)32-26-14-6-4-10-22(26)18-23-11-5-7-15-27(23)32;1-2-9-25(10-3-1)39-20-29(37-38-39)23-16-22(17-24(18-23)33-36-28-12-4-5-13-30(28)40-33)27-19-21-8-6-14-34-31(21)32-26(27)11-7-15-35-32;1-3-14-24(15-4-1)37(25-16-5-2-6-17-25)31-22-29(33-35-28-20-9-10-21-30(28)38-33)34-32(36-31)27-19-11-13-23-12-7-8-18-26(23)27/h1-23H;1-21H;1-20H;1-22H.

What are the key properties of 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine?

2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine has a molecular weight of 2128.44 g/mol, XLogP of 33.42, 17 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole;6-(1,3-benzoxazol-2-yl)-2-naphthalen-1-yl-N,N-diphenylpyrimidin-4-amine;2-[3-(1,10-phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole;2-[6-(1-phenylbenzimidazol-2-yl)-2-pyren-1-ylpyrimidin-4-yl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 157281813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).