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

C55H31N3O — CID 118400513

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

14-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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 118400513) has the molecular formula C55H31N3O and a molecular weight of 749.87 g/mol. Its IUPAC name is 14-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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: 118400513
• Molecular Formula: C55H31N3O
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.25
• IUPAC Name: 14-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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(-c4ccc(-c5cc6ccc7cc(-c8cc(-c9ccccn9)cc(-c9ccccn9)c8)cc8ccc(c5)c6c78)cc4)ccc-2c13
• InChI: InChI=1S/C55H31N3O/c56-32-33-10-19-46-48-21-20-45(47-6-5-9-51(55(47)48)59-52(46)24-33)35-13-11-34(12-14-35)40-25-36-15-17-38-27-41(28-39-18-16-37(26-40)53(36)54(38)39)42-29-43(49-7-1-3-22-57-49)31-44(30-42)50-8-2-4-23-58-50/h1-31H
• InChIKey: UGYAGRDACAKOOJ-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 58.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (CID 118400513) is 14-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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(-c4ccc(-c5cc6ccc7cc(-c8cc(-c9ccccn9)cc(-c9ccccn9)c8)cc8ccc(c5)c6c78)cc4)ccc-2c13.

What is the InChIKey of 14-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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 UGYAGRDACAKOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N3O/c56-32-33-10-19-46-48-21-20-45(47-6-5-9-51(55(47)48)59-52(46)24-33)35-13-11-34(12-14-35)40-25-36-15-17-38-27-41(28-39-18-16-37(26-40)53(36)54(38)39)42-29-43(49-7-1-3-22-57-49)31-44(30-42)50-8-2-4-23-58-50/h1-31H.

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

14-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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 749.87 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-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 118400513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).