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

C48H26N2O — CID 118400463

About 14-[6-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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 118400463) has the molecular formula C48H26N2O and a molecular weight of 646.75 g/mol. Its IUPAC name is 14-[6-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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: 118400463
• Molecular Formula: C48H26N2O
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.20
• IUPAC Name: 14-[6-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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(-c5ccc6ccc7c(-c8ccc9ccccc9c8)ccc8ccc5c6c87)nc4)ccc-2c13
• InChI: InChI=1S/C48H26N2O/c49-26-28-8-16-38-42-22-21-36(39-6-3-7-44(48(39)42)51-45(38)24-28)34-15-23-43(50-27-34)37-18-12-31-13-19-40-35(17-11-30-14-20-41(37)47(31)46(30)40)33-10-9-29-4-1-2-5-32(29)25-33/h1-25,27H
• InChIKey: RVOXOKLXLPUKFB-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5-carbonitrile (CID 118400463) is 14-[6-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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(-c5ccc6ccc7c(-c8ccc9ccccc9c8)ccc8ccc5c6c87)nc4)ccc-2c13.

What is the InChIKey of 14-[6-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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 RVOXOKLXLPUKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N2O/c49-26-28-8-16-38-42-22-21-36(39-6-3-7-44(48(39)42)51-45(38)24-28)34-15-23-43(50-27-34)37-18-12-31-13-19-40-35(17-11-30-14-20-41(37)47(31)46(30)40)33-10-9-29-4-1-2-5-32(29)25-33/h1-25,27H.

What are the key properties of 14-[6-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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 646.75 g/mol, XLogP of 12.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[6-(6-naphthalen-2-ylpyren-1-yl)-3-pyridinyl]-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 118400463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).