4-[4-(7-naphthalen-2-ylpyren-2-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

C49H27NO — CID 118402008

About 4-[4-(7-naphthalen-2-ylpyren-2-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

4-[4-(7-naphthalen-2-ylpyren-2-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 (PubChem CID 118402008) has the molecular formula C49H27NO and a molecular weight of 645.76 g/mol. Its IUPAC name is 4-[4-(7-naphthalen-2-ylpyren-2-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.

Molecular Properties

• Compound Name: 4-[4-(7-naphthalen-2-ylpyren-2-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
• PubChem CID: 118402008
• Molecular Formula: C49H27NO
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.21
• IUPAC Name: 4-[4-(7-naphthalen-2-ylpyren-2-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
• SMILES: N#Cc1ccc2c3c(cccc13)-c1cc(-c3ccc(-c4cc5ccc6cc(-c7ccc8ccccc8c7)cc7ccc(c4)c5c67)cc3)ccc1O2
• InChI: InChI=1S/C49H27NO/c50-28-39-19-21-46-49-42(39)6-3-7-43(49)44-27-34(18-20-45(44)51-46)30-8-10-31(11-9-30)40-23-35-14-16-37-25-41(26-38-17-15-36(24-40)47(35)48(37)38)33-13-12-29-4-1-2-5-32(29)22-33/h1-27H
• InChIKey: AIOLYDJMNGFRAE-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-naphthalen-2-ylpyren-2-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?

The IUPAC name of 4-[4-(7-naphthalen-2-ylpyren-2-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 (CID 118402008) is 4-[4-(7-naphthalen-2-ylpyren-2-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.

What is the SMILES notation for 4-[4-(7-naphthalen-2-ylpyren-2-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?

The canonical SMILES for 4-[4-(7-naphthalen-2-ylpyren-2-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 is N#Cc1ccc2c3c(cccc13)-c1cc(-c3ccc(-c4cc5ccc6cc(-c7ccc8ccccc8c7)cc7ccc(c4)c5c67)cc3)ccc1O2.

What is the InChIKey of 4-[4-(7-naphthalen-2-ylpyren-2-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?

The InChIKey is AIOLYDJMNGFRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27NO/c50-28-39-19-21-46-49-42(39)6-3-7-43(49)44-27-34(18-20-45(44)51-46)30-8-10-31(11-9-30)40-23-35-14-16-37-25-41(26-38-17-15-36(24-40)47(35)48(37)38)33-13-12-29-4-1-2-5-32(29)22-33/h1-27H.

What are the key properties of 4-[4-(7-naphthalen-2-ylpyren-2-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?

4-[4-(7-naphthalen-2-ylpyren-2-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 has a molecular weight of 645.76 g/mol, XLogP of 13.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(7-naphthalen-2-ylpyren-2-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 is sourced from PubChem (CID 118402008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).