14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile

C153H81N5O4 — CID 158827332

About 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile

14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (PubChem CID 158827332) has the molecular formula C153H81N5O4 and a molecular weight of 2053.36 g/mol. Its IUPAC name is 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile.

Molecular Properties

• Compound Name: 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
• PubChem CID: 158827332
• Molecular Formula: C153H81N5O4
• Molecular Weight: 2053.36 g/mol
• Exact Mass: 2051.63
• IUPAC Name: 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc-2c13.N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)ccc-2c13.N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc5ccc6c(-c7ccccn7)ccc7ccc4c5c76)ccc-2c13.N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc5ccc6cccc7ccc4c5c67)ccc-2c13
• InChI: InChI=1S/C43H23NO.C39H21NO.C38H20N2O.C33H17NO/c44-24-25-11-16-34-38-22-21-33(35-9-4-10-39(43(35)38)45-40(34)23-25)32-18-13-28-14-19-36-31(17-12-27-15-20-37(32)42(28)41(27)36)30-8-3-6-26-5-1-2-7-29(26)30;40-22-23-9-14-30-34-20-19-29(31-7-4-8-35(39(31)34)41-36(30)21-23)28-16-11-26-12-17-32-27(24-5-2-1-3-6-24)15-10-25-13-18-33(28)38(26)37(25)32;39-21-22-7-12-28-32-18-17-26(29-4-3-6-34(38(29)32)41-35(28)20-22)25-13-8-23-11-16-31-27(33-5-1-2-19-40-33)14-9-24-10-15-30(25)36(23)37(24)31;34-18-19-7-12-25-28-16-15-24(26-5-2-6-29(33(26)28)35-30(25)17-19)23-13-10-22-9-8-20-3-1-4-21-11-14-27(23)32(22)31(20)21/h1-23H;1-21H;1-20H;1-17H
• InChIKey: IWPQTSRUPKRPRS-UHFFFAOYSA-N
• XLogP: 41.74
• TPSA: 144.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2053.36
LogP ≤ 5	41.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?

The IUPAC name of 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (CID 158827332) is 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile.

What is the SMILES notation for 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?

The canonical SMILES for 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile is N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc-2c13.N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)ccc-2c13.N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc5ccc6c(-c7ccccn7)ccc7ccc4c5c76)ccc-2c13.N#Cc1ccc2c(c1)Oc1cccc3c(-c4ccc5ccc6cccc7ccc4c5c67)ccc-2c13.

What is the InChIKey of 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?

The InChIKey is IWPQTSRUPKRPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23NO.C39H21NO.C38H20N2O.C33H17NO/c44-24-25-11-16-34-38-22-21-33(35-9-4-10-39(43(35)38)45-40(34)23-25)32-18-13-28-14-19-36-31(17-12-27-15-20-37(32)42(28)41(27)36)30-8-3-6-26-5-1-2-7-29(26)30;40-22-23-9-14-30-34-20-19-29(31-7-4-8-35(39(31)34)41-36(30)21-23)28-16-11-26-12-17-32-27(24-5-2-1-3-6-24)15-10-25-13-18-33(28)38(26)37(25)32;39-21-22-7-12-28-32-18-17-26(29-4-3-6-34(38(29)32)41-35(28)20-22)25-13-8-23-11-16-31-27(33-5-1-2-19-40-33)14-9-24-10-15-30(25)36(23)37(24)31;34-18-19-7-12-25-28-16-15-24(26-5-2-6-29(33(26)28)35-30(25)17-19)23-13-10-22-9-8-20-3-1-4-21-11-14-27(23)32(22)31(20)21/h1-23H;1-21H;1-20H;1-17H.

What are the key properties of 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile?

14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile has a molecular weight of 2053.36 g/mol, XLogP of 41.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(6-naphthalen-1-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-phenylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile;14-(6-pyridin-2-ylpyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile is sourced from PubChem (CID 158827332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).