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

C₁₄₆H₈₄N₈O₃ — CID 159025436

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

5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile (PubChem CID 159025436) has the molecular formula C₁₄₆H₈₄N₈O₃ and a molecular weight of 1998.33 g/mol. Its IUPAC name is 5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile
• PubChem CID: 159025436
• Molecular Formula: C₁₄₆H₈₄N₈O₃
• Molecular Weight: 1998.33 g/mol
• Exact Mass: 1996.67
• IUPAC Name: 5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile
• SMILES: N#CC1C=CC2=C3C(=CC=CC31)Oc1cc(-c3ccc4ccc5c(-c6cc(-c7ccccn7)cc(-c7ccccn7)c6)ccc6ccc3c4c65)ccc12.N#Cc1ccc2c3c(cccc13)-c1ccc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc6ccc3c4c65)cc1O2.N#Cc1ccc2c3c1=CCCC=3c1cc(-c3ccc4ccc5c(-c6ccc(-c7cccc8cccnc78)cc6)ccc6ccc3c4c65)ccc1O2
• InChI: InChI=1S/C49H29N3O.C49H27N3O.C48H28N2O/c50-28-32-15-21-42-39-18-14-31(27-46(39)53-45-9-5-6-38(32)49(42)45)36-16-10-29-13-20-41-37(17-11-30-12-19-40(36)47(29)48(30)41)33-24-34(43-7-1-3-22-51-43)26-35(25-33)44-8-2-4-23-52-44;50-28-34-19-25-44-48-36(34)12-7-13-38(48)37-21-18-33(26-45(37)53-44)35-20-14-31-16-23-40-41(24-17-32-15-22-39(35)46(31)47(32)40)49-51-42(29-8-3-1-4-9-29)27-43(52-49)30-10-5-2-6-11-30;49-27-34-18-24-44-47-37(34)6-2-8-39(47)42-26-33(17-23-43(42)51-44)36-20-14-31-15-21-40-35(19-13-30-16-22-41(36)46(31)45(30)40)28-9-11-29(12-10-28)38-7-1-4-32-5-3-25-50-48(32)38/h1-27,32,38H;1-27H;1,3-7,9-26H,2,8H2
• InChIKey: JUFLLNBGZPEAOO-UHFFFAOYSA-N
• XLogP: 35.69
• TPSA: 163.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.33
LogP ≤ 5	35.69
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-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile?

The IUPAC name of 5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile (CID 159025436) is 5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile.

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

The canonical SMILES for 5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile is N#CC1C=CC2=C3C(=CC=CC31)Oc1cc(-c3ccc4ccc5c(-c6cc(-c7ccccn7)cc(-c7ccccn7)c6)ccc6ccc3c4c65)ccc12.N#Cc1ccc2c3c(cccc13)-c1ccc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc6ccc3c4c65)cc1O2.N#Cc1ccc2c3c1=CCCC=3c1cc(-c3ccc4ccc5c(-c6ccc(-c7cccc8cccnc78)cc6)ccc6ccc3c4c65)ccc1O2.

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

The InChIKey is JUFLLNBGZPEAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O.C49H27N3O.C48H28N2O/c50-28-32-15-21-42-39-18-14-31(27-46(39)53-45-9-5-6-38(32)49(42)45)36-16-10-29-13-20-41-37(17-11-30-12-19-40(36)47(29)48(30)41)33-24-34(43-7-1-3-22-51-43)26-35(25-33)44-8-2-4-23-52-44;50-28-34-19-25-44-48-36(34)12-7-13-38(48)37-21-18-33(26-45(37)53-44)35-20-14-31-16-23-40-41(24-17-32-15-22-39(35)46(31)47(32)40)49-51-42(29-8-3-1-4-9-29)27-43(52-49)30-10-5-2-6-11-30;49-27-34-18-24-44-47-37(34)6-2-8-39(47)42-26-33(17-23-43(42)51-44)36-20-14-31-15-21-40-35(19-13-30-16-22-41(36)46(31)45(30)40)28-9-11-29(12-10-28)38-7-1-4-32-5-3-25-50-48(32)38/h1-27,32,38H;1-27H;1,3-7,9-26H,2,8H2.

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

5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile has a molecular weight of 1998.33 g/mol, XLogP of 35.69, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4,6-diphenylpyrimidin-2-yl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile;5-[6-(3,5-dipyridin-2-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,15-heptaene-14-carbonitrile;4-[6-(4-quinolin-8-ylphenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaene-12-carbonitrile is sourced from PubChem (CID 159025436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159025436 — identifiers, structure, computed properties (public domain)

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