2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole

C146H89N17OS2 — CID 160877306

About 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole

2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole (PubChem CID 160877306) has the molecular formula C146H89N17OS2 and a molecular weight of 2161.57 g/mol. Its IUPAC name is 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole
• PubChem CID: 160877306
• Molecular Formula: C146H89N17OS2
• Molecular Weight: 2161.57 g/mol
• Exact Mass: 2159.69
• IUPAC Name: 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole
• SMILES: N#Cc1ccc2nc(-c3cc(-c4cccnc4)cc(-c4c5ccccc5cc5ccccc45)c3)n(-c3ccccc3)c2c1.c1ccc2c(-c3cc(-c4cncc5ccccc45)nc(-c4ccc(-c5nc6ccccc6s5)c5ccccc45)c3)cccc2c1.c1cnc(-c2nc(-c3cccnc3)nc(-c3ccc(-c4nc5ccccc5s4)c4ccccc34)n2)nc1.c1cncc(-c2cc(-c3cccc4ccncc34)cc(-c3ccc(-c4nc5ccccc5o4)c4ccccc34)c2)c1
• InChI: InChI=1S/C41H25N3S.C39H24N4.C37H23N3O.C29H17N7S/c1-3-13-29-26(10-1)12-9-17-31(29)28-22-38(43-39(23-28)36-25-42-24-27-11-2-4-14-30(27)36)34-20-21-35(33-16-6-5-15-32(33)34)41-44-37-18-7-8-19-40(37)45-41;40-24-26-16-17-36-37(19-26)43(33-12-2-1-3-13-33)39(42-36)32-22-30(29-11-8-18-41-25-29)21-31(23-32)38-34-14-6-4-9-27(34)20-28-10-5-7-15-35(28)38;1-2-10-32-31(9-1)30(14-15-33(32)37-40-35-12-3-4-13-36(35)41-37)28-20-26(25-8-6-17-38-22-25)19-27(21-28)29-11-5-7-24-16-18-39-23-34(24)29;1-2-9-20-19(8-1)21(12-13-22(20)29-33-23-10-3-4-11-24(23)37-29)26-34-25(18-7-5-14-30-17-18)35-28(36-26)27-31-15-6-16-32-27/h1-25H;1-23,25H;1-23H;1-17H
• InChIKey: SMOIZHAQLCMLHN-UHFFFAOYSA-N
• XLogP: 36.89
• TPSA: 235.21 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.57
LogP ≤ 5	36.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole?

The IUPAC name of 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole (CID 160877306) is 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole?

The canonical SMILES for 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole is N#Cc1ccc2nc(-c3cc(-c4cccnc4)cc(-c4c5ccccc5cc5ccccc45)c3)n(-c3ccccc3)c2c1.c1ccc2c(-c3cc(-c4cncc5ccccc45)nc(-c4ccc(-c5nc6ccccc6s5)c5ccccc45)c3)cccc2c1.c1cnc(-c2nc(-c3cccnc3)nc(-c3ccc(-c4nc5ccccc5s4)c4ccccc34)n2)nc1.c1cncc(-c2cc(-c3cccc4ccncc34)cc(-c3ccc(-c4nc5ccccc5o4)c4ccccc34)c2)c1.

What is the InChIKey of 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole?

The InChIKey is SMOIZHAQLCMLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S.C39H24N4.C37H23N3O.C29H17N7S/c1-3-13-29-26(10-1)12-9-17-31(29)28-22-38(43-39(23-28)36-25-42-24-27-11-2-4-14-30(27)36)34-20-21-35(33-16-6-5-15-32(33)34)41-44-37-18-7-8-19-40(37)45-41;40-24-26-16-17-36-37(19-26)43(33-12-2-1-3-13-33)39(42-36)32-22-30(29-11-8-18-41-25-29)21-31(23-32)38-34-14-6-4-9-27(34)20-28-10-5-7-15-35(28)38;1-2-10-32-31(9-1)30(14-15-33(32)37-40-35-12-3-4-13-36(35)41-37)28-20-26(25-8-6-17-38-22-25)19-27(21-28)29-11-5-7-24-16-18-39-23-34(24)29;1-2-9-20-19(8-1)21(12-13-22(20)29-33-23-10-3-4-11-24(23)37-29)26-34-25(18-7-5-14-30-17-18)35-28(36-26)27-31-15-6-16-32-27/h1-25H;1-23,25H;1-23H;1-17H.

What are the key properties of 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole?

2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole has a molecular weight of 2161.57 g/mol, XLogP of 36.89, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-anthracen-9-yl-5-pyridin-3-ylphenyl)-3-phenylbenzimidazole-5-carbonitrile;2-[4-(6-isoquinolin-4-yl-4-naphthalen-1-yl-2-pyridinyl)naphthalen-1-yl]-1,3-benzothiazole;2-[4-(3-isoquinolin-8-yl-5-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3-benzoxazole;2-[4-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 160877306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).