2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole

C133H83N11O2 — CID 157322642

About 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole

2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole (PubChem CID 157322642) has the molecular formula C133H83N11O2 and a molecular weight of 1867.20 g/mol. Its IUPAC name is 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole.

Molecular Properties

• Compound Name: 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole
• PubChem CID: 157322642
• Molecular Formula: C133H83N11O2
• Molecular Weight: 1867.20 g/mol
• Exact Mass: 1865.67
• IUPAC Name: 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole
• SMILES: c1ccc(-c2nnc(-c3ccc(-c4cc5ccc6cc(-c7ccc(-c8nnc(-c9ccccc9)n8-c8ccccc8)cc7)cc7ccc(c4)c5c67)cc3)n2-c2ccccc2)cc1.c1ccc2oc(-c3ccc(-c4cc5ccc6cc(-c7ccc(-c8nc9ccccc9o8)cc7)cc7ccc(c4)c5c67)cc3)nc2c1.c1ccn(-c2ccc(-c3cc4ccc5cc(-c6ccc(-n7ccnc7)cc6)cc6ccc(c3)c4c56)cc2)c1
• InChI: InChI=1S/C56H36N6.C42H24N2O2.C35H23N3/c1-5-13-39(14-6-1)53-57-59-55(61(53)49-17-9-3-10-18-49)41-25-21-37(22-26-41)47-33-43-29-31-45-35-48(36-46-32-30-44(34-47)51(43)52(45)46)38-23-27-42(28-24-38)56-60-58-54(40-15-7-2-8-16-40)62(56)50-19-11-4-12-20-50;1-3-7-37-35(5-1)43-41(45-37)27-13-9-25(10-14-27)33-21-29-17-19-31-23-34(24-32-20-18-30(22-33)39(29)40(31)32)26-11-15-28(16-12-26)42-44-36-6-2-4-8-38(36)46-42;1-2-17-37(16-1)32-11-7-24(8-12-32)30-19-26-3-5-28-21-31(22-29-6-4-27(20-30)34(26)35(28)29)25-9-13-33(14-10-25)38-18-15-36-23-38/h1-36H;1-24H;1-23H
• InChIKey: BEISWMDTIBAXPI-UHFFFAOYSA-N
• XLogP: 34.18
• TPSA: 136.23 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.20
LogP ≤ 5	34.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole?

The IUPAC name of 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole (CID 157322642) is 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole.

What is the SMILES notation for 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole?

The canonical SMILES for 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole is c1ccc(-c2nnc(-c3ccc(-c4cc5ccc6cc(-c7ccc(-c8nnc(-c9ccccc9)n8-c8ccccc8)cc7)cc7ccc(c4)c5c67)cc3)n2-c2ccccc2)cc1.c1ccc2oc(-c3ccc(-c4cc5ccc6cc(-c7ccc(-c8nc9ccccc9o8)cc7)cc7ccc(c4)c5c67)cc3)nc2c1.c1ccn(-c2ccc(-c3cc4ccc5cc(-c6ccc(-n7ccnc7)cc6)cc6ccc(c3)c4c56)cc2)c1.

What is the InChIKey of 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole?

The InChIKey is BEISWMDTIBAXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6.C42H24N2O2.C35H23N3/c1-5-13-39(14-6-1)53-57-59-55(61(53)49-17-9-3-10-18-49)41-25-21-37(22-26-41)47-33-43-29-31-45-35-48(36-46-32-30-44(34-47)51(43)52(45)46)38-23-27-42(28-24-38)56-60-58-54(40-15-7-2-8-16-40)62(56)50-19-11-4-12-20-50;1-3-7-37-35(5-1)43-41(45-37)27-13-9-25(10-14-27)33-21-29-17-19-31-23-34(24-32-20-18-30(22-33)39(29)40(31)32)26-11-15-28(16-12-26)42-44-36-6-2-4-8-38(36)46-42;1-2-17-37(16-1)32-11-7-24(8-12-32)30-19-26-3-5-28-21-31(22-29-6-4-27(20-30)34(26)35(28)29)25-9-13-33(14-10-25)38-18-15-36-23-38/h1-36H;1-24H;1-23H.

What are the key properties of 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole?

2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole has a molecular weight of 1867.20 g/mol, XLogP of 34.18, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-(1,3-benzoxazol-2-yl)phenyl]pyren-2-yl]phenyl]-1,3-benzoxazole;3-[4-[7-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]pyren-2-yl]phenyl]-4,5-diphenyl-1,2,4-triazole;1-[4-[7-(4-pyrrol-1-ylphenyl)pyren-2-yl]phenyl]imidazole is sourced from PubChem (CID 157322642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).