14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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

C43H23N3O — CID 118400486

About 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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

14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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 (PubChem CID 118400486) has the molecular formula C43H23N3O and a molecular weight of 597.68 g/mol. Its IUPAC name is 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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.

Molecular Properties

• Compound Name: 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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
• PubChem CID: 118400486
• Molecular Formula: C43H23N3O
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.18
• IUPAC Name: 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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
• SMILES: N#Cc1ccc2c(c1)Oc1cccc3c(-c4cc5ccc6cc(-c7cccc(-c8ccncc8)n7)cc7ccc(c4)c5c67)ccc-2c13
• InChI: InChI=1S/C43H23N3O/c44-24-25-7-12-34-36-14-13-33(35-3-1-6-39(43(35)36)47-40(34)19-25)31-20-27-8-10-29-22-32(23-30-11-9-28(21-31)41(27)42(29)30)38-5-2-4-37(46-38)26-15-17-45-18-16-26/h1-23H
• InChIKey: JDBZLJNWUARLPV-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 58.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	11.17
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-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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?

The IUPAC name of 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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 (CID 118400486) is 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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.

What is the SMILES notation for 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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?

The canonical SMILES for 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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 is N#Cc1ccc2c(c1)Oc1cccc3c(-c4cc5ccc6cc(-c7cccc(-c8ccncc8)n7)cc7ccc(c4)c5c67)ccc-2c13.

What is the InChIKey of 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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?

The InChIKey is JDBZLJNWUARLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3O/c44-24-25-7-12-34-36-14-13-33(35-3-1-6-39(43(35)36)47-40(34)19-25)31-20-27-8-10-29-22-32(23-30-11-9-28(21-31)41(27)42(29)30)38-5-2-4-37(46-38)26-15-17-45-18-16-26/h1-23H.

What are the key properties of 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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?

14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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 has a molecular weight of 597.68 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[7-(6-pyridin-4-yl-2-pyridinyl)pyren-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 is sourced from PubChem (CID 118400486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).