6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline

C33H19N — CID 59330329

About 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline

6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline (PubChem CID 59330329) has the molecular formula C33H19N and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline.

Molecular Properties

• Compound Name: 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline
• PubChem CID: 59330329
• Molecular Formula: C33H19N
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.15
• IUPAC Name: 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline
• SMILES: c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2c(-c2ccc4cnccc4c2)cc31
• InChI: InChI=1S/C33H19N/c1-4-9-26-23(6-1)27-10-5-11-28-31-17-29(21-12-13-22-19-34-15-14-20(22)16-21)24-7-2-3-8-25(24)30(31)18-32(26)33(27)28/h1-19H
• InChIKey: AHCWUXHQLZFMBL-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline?

The IUPAC name of 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline (CID 59330329) is 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline.

What is the SMILES notation for 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline?

The canonical SMILES for 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline is c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2c(-c2ccc4cnccc4c2)cc31.

What is the InChIKey of 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline?

The InChIKey is AHCWUXHQLZFMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N/c1-4-9-26-23(6-1)27-10-5-11-28-31-17-29(21-12-13-22-19-34-15-14-20(22)16-21)24-7-2-3-8-25(24)30(31)18-32(26)33(27)28/h1-19H.

What are the key properties of 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline?

6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline has a molecular weight of 429.52 g/mol, XLogP of 9.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaenyl)isoquinoline is sourced from PubChem (CID 59330329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).