3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine

C26H14N2 — CID 59845101

About 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine

3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine (PubChem CID 59845101) has the molecular formula C26H14N2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine.

Molecular Properties

• Compound Name: 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine
• PubChem CID: 59845101
• Molecular Formula: C26H14N2
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.12
• IUPAC Name: 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine
• SMILES: c1cc2c3c(c1)ccc1ccc4c(-c5cnc6cccnc6c5)ccc-2c4c13
• InChI: InChI=1S/C26H14N2/c1-3-15-6-7-16-8-9-20-18(17-13-23-22(28-14-17)5-2-12-27-23)10-11-21-19(4-1)24(15)25(16)26(20)21/h1-14H
• InChIKey: JZKZIFFGOFLUHL-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	6.74
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 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine?

The IUPAC name of 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine (CID 59845101) is 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine.

What is the SMILES notation for 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine?

The canonical SMILES for 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine is c1cc2c3c(c1)ccc1ccc4c(-c5cnc6cccnc6c5)ccc-2c4c13.

What is the InChIKey of 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine?

The InChIKey is JZKZIFFGOFLUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2/c1-3-15-6-7-16-8-9-20-18(17-13-23-22(28-14-17)5-2-12-27-23)10-11-21-19(4-1)24(15)25(16)26(20)21/h1-14H.

What are the key properties of 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine?

3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine has a molecular weight of 354.41 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)-1,5-naphthyridine is sourced from PubChem (CID 59845101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).