5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile

C164H92N8O3 — CID 160889722

About 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile

5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile (PubChem CID 160889722) has the molecular formula C164H92N8O3 and a molecular weight of 2222.59 g/mol. Its IUPAC name is 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile
• PubChem CID: 160889722
• Molecular Formula: C164H92N8O3
• Molecular Weight: 2222.59 g/mol
• Exact Mass: 2220.73
• IUPAC Name: 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1)Oc1ccc(-c3ccc(-c4ccc5ccc6c(-c7ccc(-c8cccc9cccnc89)cc7)ccc7ccc4c5c76)cc3)c3cccc-2c13.N#Cc1ccc2c3c(cccc13)-c1ccc(-c3ccc(-c4ccc5ccc6c(-c7cc(-c8ccccn8)cc(-c8ccccn8)c7)ccc7ccc4c5c76)cc3)cc1O2.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc(-c4ccc5ccc6c(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc7ccc4c5c76)cc3)ccc1-2
• InChI: InChI=1S/2C55H31N3O.C54H30N2O/c56-32-38-19-25-51-55-44(38)6-5-7-46(55)45-22-18-37(31-52(45)59-51)33-10-12-34(13-11-33)42-20-14-35-17-24-48-43(21-15-36-16-23-47(42)53(35)54(36)48)39-28-40(49-8-1-3-26-57-49)30-41(29-39)50-9-2-4-27-58-50;56-32-40-23-28-45-43-25-22-39(30-51(43)59-50-13-7-12-42(40)54(45)50)33-14-16-34(17-15-33)41-24-18-37-20-27-46-47(29-21-38-19-26-44(41)52(37)53(38)46)55-57-48(35-8-3-1-4-9-35)31-49(58-55)36-10-5-2-6-11-36;55-31-32-9-22-44-46-8-2-7-45-42(27-28-49(53(45)46)57-50(44)30-32)35-12-10-33(11-13-35)40-23-18-37-21-26-48-41(24-19-38-20-25-47(40)51(37)52(38)48)34-14-16-36(17-15-34)43-6-1-4-39-5-3-29-56-54(39)43/h2*1-31H;1-30H
• InChIKey: SOCJUWJJLABVHG-UHFFFAOYSA-N
• XLogP: 43.61
• TPSA: 163.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.59
LogP ≤ 5	43.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

The IUPAC name of 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile (CID 160889722) is 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile.

What is the SMILES notation for 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

The canonical SMILES for 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile is N#Cc1ccc2c(c1)Oc1ccc(-c3ccc(-c4ccc5ccc6c(-c7ccc(-c8cccc9cccnc89)cc7)ccc7ccc4c5c76)cc3)c3cccc-2c13.N#Cc1ccc2c3c(cccc13)-c1ccc(-c3ccc(-c4ccc5ccc6c(-c7cc(-c8ccccn8)cc(-c8ccccn8)c7)ccc7ccc4c5c76)cc3)cc1O2.N#Cc1ccc2c3c(cccc13)Oc1cc(-c3ccc(-c4ccc5ccc6c(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc7ccc4c5c76)cc3)ccc1-2.

What is the InChIKey of 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

The InChIKey is SOCJUWJJLABVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C55H31N3O.C54H30N2O/c56-32-38-19-25-51-55-44(38)6-5-7-46(55)45-22-18-37(31-52(45)59-51)33-10-12-34(13-11-33)42-20-14-35-17-24-48-43(21-15-36-16-23-47(42)53(35)54(36)48)39-28-40(49-8-1-3-26-57-49)30-41(29-39)50-9-2-4-27-58-50;56-32-40-23-28-45-43-25-22-39(30-51(43)59-50-13-7-12-42(40)54(45)50)33-14-16-34(17-15-33)41-24-18-37-20-27-46-47(29-21-38-19-26-44(41)52(37)53(38)46)55-57-48(35-8-3-1-4-9-35)31-49(58-55)36-10-5-2-6-11-36;55-31-32-9-22-44-46-8-2-7-45-42(27-28-49(53(45)46)57-50(44)30-32)35-12-10-33(11-13-35)40-23-18-37-21-26-48-41(24-19-38-20-25-47(40)51(37)52(38)48)34-14-16-36(17-15-34)43-6-1-4-39-5-3-29-56-54(39)43/h2*1-31H;1-30H.

What are the key properties of 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile has a molecular weight of 2222.59 g/mol, XLogP of 43.61, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-14-carbonitrile;5-[4-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;12-[4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile is sourced from PubChem (CID 160889722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).