14-phenyl-8-triphenylen-2-yl-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

C43H25NS — CID 163628646

About 14-phenyl-8-triphenylen-2-yl-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-phenyl-8-triphenylen-2-yl-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 163628646) has the molecular formula C43H25NS and a molecular weight of 587.75 g/mol. Its IUPAC name is 14-phenyl-8-triphenylen-2-yl-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-phenyl-8-triphenylen-2-yl-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: 163628646
• Molecular Formula: C43H25NS
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.17
• IUPAC Name: 14-phenyl-8-triphenylen-2-yl-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: c1ccc(-c2nc3ccccc3c3c2ccc2c3sc3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c32)cc1
• InChI: InChI=1S/C43H25NS/c1-2-11-26(12-3-1)42-35-23-24-36-40-28(18-10-20-39(40)45-43(36)41(35)34-17-8-9-19-38(34)44-42)27-21-22-33-31-15-5-4-13-29(31)30-14-6-7-16-32(30)37(33)25-27/h1-25H
• InChIKey: HUDSNSZPSAANFK-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	12.55
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 14-phenyl-8-triphenylen-2-yl-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-phenyl-8-triphenylen-2-yl-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 163628646) is 14-phenyl-8-triphenylen-2-yl-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-phenyl-8-triphenylen-2-yl-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-phenyl-8-triphenylen-2-yl-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 c1ccc(-c2nc3ccccc3c3c2ccc2c3sc3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c32)cc1.

What is the InChIKey of 14-phenyl-8-triphenylen-2-yl-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 HUDSNSZPSAANFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS/c1-2-11-26(12-3-1)42-35-23-24-36-40-28(18-10-20-39(40)45-43(36)41(35)34-17-8-9-19-38(34)44-42)27-21-22-33-31-15-5-4-13-29(31)30-14-6-7-16-32(30)37(33)25-27/h1-25H.

What are the key properties of 14-phenyl-8-triphenylen-2-yl-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-phenyl-8-triphenylen-2-yl-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 587.75 g/mol, XLogP of 12.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-8-triphenylen-2-yl-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 163628646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).