7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline

C36H20N2 — CID 59845260

About 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline

7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline (PubChem CID 59845260) has the molecular formula C36H20N2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline.

Molecular Properties

• Compound Name: 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline
• PubChem CID: 59845260
• Molecular Formula: C36H20N2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.16
• IUPAC Name: 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline
• SMILES: c1cc2ccc(-c3ccc4c5c3ccc3ccc6c(-c7ccc8ccncc8c7)ccc-4c6c35)cc2cn1
• InChI: InChI=1S/C36H20N2/c1-3-24(17-26-19-37-15-13-21(1)26)28-9-11-32-33-12-10-29(25-4-2-22-14-16-38-20-27(22)18-25)31-8-6-23-5-7-30(28)35(32)34(23)36(31)33/h1-20H
• InChIKey: INJJOEZXDLGDLY-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	9.56
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 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline?

The IUPAC name of 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline (CID 59845260) is 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline.

What is the SMILES notation for 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline?

The canonical SMILES for 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline is c1cc2ccc(-c3ccc4c5c3ccc3ccc6c(-c7ccc8ccncc8c7)ccc-4c6c35)cc2cn1.

What is the InChIKey of 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline?

The InChIKey is INJJOEZXDLGDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2/c1-3-24(17-26-19-37-15-13-21(1)26)28-9-11-32-33-12-10-29(25-4-2-22-14-16-38-20-27(22)18-25)31-8-6-23-5-7-30(28)35(32)34(23)36(31)33/h1-20H.

What are the key properties of 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline?

7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline has a molecular weight of 480.57 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(14-isoquinolin-7-yl-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl)isoquinoline is sourced from PubChem (CID 59845260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).