3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C34H24N4 — CID 122493039

About 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122493039) has the molecular formula C34H24N4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122493039
• Molecular Formula: C34H24N4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.20
• IUPAC Name: 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: CCc1nc2cccc3c2n1-c1c(-c2cc4ccccc4c4ncccc24)cccc1N3c1ccccc1
• InChI: InChI=1S/C34H24N4/c1-2-31-36-28-17-9-19-30-34(28)38(31)33-26(15-8-18-29(33)37(30)23-12-4-3-5-13-23)27-21-22-11-6-7-14-24(22)32-25(27)16-10-20-35-32/h3-21H,2H2,1H3
• InChIKey: LIXBRDYPTVDYKQ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	8.74
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 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122493039) is 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1c(-c2cc4ccccc4c4ncccc24)cccc1N3c1ccccc1.

What is the InChIKey of 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is LIXBRDYPTVDYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4/c1-2-31-36-28-17-9-19-30-34(28)38(31)33-26(15-8-18-29(33)37(30)23-12-4-3-5-13-23)27-21-22-11-6-7-14-24(22)32-25(27)16-10-20-35-32/h3-21H,2H2,1H3.

What are the key properties of 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 488.59 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122493039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).