2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole

C124H72F3N25OS — CID 162122198

About 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole

2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 162122198) has the molecular formula C124H72F3N25OS and a molecular weight of 2017.17 g/mol. Its IUPAC name is 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
• PubChem CID: 162122198
• Molecular Formula: C124H72F3N25OS
• Molecular Weight: 2017.17 g/mol
• Exact Mass: 2015.60
• IUPAC Name: 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
• SMILES: FC(F)(F)c1ccc2nc(-c3nc(-c4cccnc4)nc(-c4ncccn4)n3)oc2c1.N#Cc1ccc2nc(-c3cc(-c4cc5cccnc5c5ncccc45)nc(-c4cccnc4)n3)n(-c3ccccc3)c2c1.N#Cc1ccc2nc(-c3cc(C4=CC5=CC=CC6=CC=C7C=CC=C4C7C65)cc(-c4cccnc4)c3)sc2c1.c1ccc(-n2c(-c3cc(-c4cc5cccnc5c5ncccc45)nc(-c4cccnc4)n3)nc3ccccc32)cc1
• InChI: InChI=1S/C35H20N8.C35H21N3S.C34H21N7.C20H10F3N7O/c36-20-22-12-13-28-31(17-22)43(25-9-2-1-3-10-25)35(42-28)30-19-29(40-34(41-30)24-8-4-14-37-21-24)27-18-23-7-5-15-38-32(23)33-26(27)11-6-16-39-33;36-19-21-9-12-31-32(14-21)39-35(38-31)28-16-26(25-7-3-13-37-20-25)15-27(17-28)30-18-24-6-1-4-22-10-11-23-5-2-8-29(30)34(23)33(22)24;1-2-11-24(12-3-1)41-30-15-5-4-14-27(30)40-34(41)29-20-28(38-33(39-29)23-10-6-16-35-21-23)26-19-22-9-7-17-36-31(22)32-25(26)13-8-18-37-32;21-20(22,23)12-4-5-13-14(9-12)31-19(27-13)18-29-15(11-3-1-6-24-10-11)28-17(30-18)16-25-7-2-8-26-16/h1-19,21H;1-18,20,33-34H;1-21H;1-10H
• InChIKey: ZHOGPYLPOLJURI-UHFFFAOYSA-N
• XLogP: 27.09
• TPSA: 341.27 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.17
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole?

The IUPAC name of 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole (CID 162122198) is 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole?

The canonical SMILES for 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2nc(-c3nc(-c4cccnc4)nc(-c4ncccn4)n3)oc2c1.N#Cc1ccc2nc(-c3cc(-c4cc5cccnc5c5ncccc45)nc(-c4cccnc4)n3)n(-c3ccccc3)c2c1.N#Cc1ccc2nc(-c3cc(C4=CC5=CC=CC6=CC=C7C=CC=C4C7C65)cc(-c4cccnc4)c3)sc2c1.c1ccc(-n2c(-c3cc(-c4cc5cccnc5c5ncccc45)nc(-c4cccnc4)n3)nc3ccccc32)cc1.

What is the InChIKey of 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole?

The InChIKey is ZHOGPYLPOLJURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N8.C35H21N3S.C34H21N7.C20H10F3N7O/c36-20-22-12-13-28-31(17-22)43(25-9-2-1-3-10-25)35(42-28)30-19-29(40-34(41-30)24-8-4-14-37-21-24)27-18-23-7-5-15-38-32(23)33-26(27)11-6-16-39-33;36-19-21-9-12-31-32(14-21)39-35(38-31)28-16-26(25-7-3-13-37-20-25)15-27(17-28)30-18-24-6-1-4-22-10-11-23-5-2-8-29(30)34(23)33(22)24;1-2-11-24(12-3-1)41-30-15-5-4-14-27(30)40-34(41)29-20-28(38-33(39-29)23-10-6-16-35-21-23)26-19-22-9-7-17-36-31(22)32-25(26)13-8-18-37-32;21-20(22,23)12-4-5-13-14(9-12)31-19(27-13)18-29-15(11-3-1-6-24-10-11)28-17(30-18)16-25-7-2-8-26-16/h1-19,21H;1-18,20,33-34H;1-21H;1-10H.

What are the key properties of 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole?

2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 2017.17 g/mol, XLogP of 27.09, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 162122198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).