14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile

C81H43N3O2 — CID 159879234

About 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile

14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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 159879234) has the molecular formula C81H43N3O2 and a molecular weight of 1090.25 g/mol. Its IUPAC name is 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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: 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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: 159879234
• Molecular Formula: C81H43N3O2
• Molecular Weight: 1090.25 g/mol
• Exact Mass: 1089.34
• IUPAC Name: 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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(-c3cc4ccc5cc(-c6cccnc6)cc6ccc(c3)c4c56)c3cccc-2c13.N#Cc1ccc2c(c1)Oc1cccc3c(-c4cc5ccc6cc(-c7cccc8ccccc78)cc7ccc(c4)c5c67)ccc-2c13
• InChI: InChI=1S/C43H23NO.C38H20N2O/c44-24-25-11-16-36-38-18-17-35(37-9-4-10-39(43(37)38)45-40(36)19-25)32-22-29-14-12-27-20-31(21-28-13-15-30(23-32)42(29)41(27)28)34-8-3-6-26-5-1-2-7-33(26)34;39-20-22-6-11-31-33-5-1-4-32-30(12-13-34(38(32)33)41-35(31)15-22)29-18-25-9-7-23-16-28(27-3-2-14-40-21-27)17-24-8-10-26(19-29)37(25)36(23)24/h1-23H;1-19,21H
• InChIKey: NTHVGKMBZVOVKO-UHFFFAOYSA-N
• XLogP: 21.98
• TPSA: 78.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.25
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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 159879234) is 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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(-c3cc4ccc5cc(-c6cccnc6)cc6ccc(c3)c4c56)c3cccc-2c13.N#Cc1ccc2c(c1)Oc1cccc3c(-c4cc5ccc6cc(-c7cccc8ccccc78)cc7ccc(c4)c5c67)ccc-2c13.

What is the InChIKey of 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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 NTHVGKMBZVOVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23NO.C38H20N2O/c44-24-25-11-16-36-38-18-17-35(37-9-4-10-39(43(37)38)45-40(36)19-25)32-22-29-14-12-27-20-31(21-28-13-15-30(23-32)42(29)41(27)28)34-8-3-6-26-5-1-2-7-33(26)34;39-20-22-6-11-31-33-5-1-4-32-30(12-13-34(38(32)33)41-35(31)15-22)29-18-25-9-7-23-16-28(27-3-2-14-40-21-27)17-24-8-10-26(19-29)37(25)36(23)24/h1-23H;1-19,21H.

What are the key properties of 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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 1090.25 g/mol, XLogP of 21.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(7-naphthalen-1-ylpyren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;12-(7-pyridin-3-ylpyren-2-yl)-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 159879234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).