14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C34H20N2S — CID 129123477

About 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123477) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129123477
• Molecular Formula: C34H20N2S
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.13
• IUPAC Name: 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1cc(-c2ccc3ccccc3n2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1
• InChI: InChI=1S/C34H20N2S/c1-4-13-28-21(8-1)16-19-29(35-28)22-9-7-10-23(20-22)33-27-18-17-25-24-11-3-6-15-31(24)37-34(25)32(27)26-12-2-5-14-30(26)36-33/h1-20H
• InChIKey: VJACEIKQVWCVQQ-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123477) is 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1cc(-c2ccc3ccccc3n2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1.

What is the InChIKey of 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is VJACEIKQVWCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-4-13-28-21(8-1)16-19-29(35-28)22-9-7-10-23(20-22)33-27-18-17-25-24-11-3-6-15-31(24)37-34(25)32(27)26-12-2-5-14-30(26)36-33/h1-20H.

What are the key properties of 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 488.62 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3-quinolin-2-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).