4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol

C56H37NS — CID 89072735

About 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol

4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol (PubChem CID 89072735) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol.

Molecular Properties

• Compound Name: 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol
• PubChem CID: 89072735
• Molecular Formula: C56H37NS
• Molecular Weight: 755.99 g/mol
• Exact Mass: 755.26
• IUPAC Name: 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol
• SMILES: Sc1ccc(N(c2ccc3c(c2)c2ccccc2c2c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c32)c2cc3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C56H37NS/c58-43-31-28-41(29-32-43)57(53-34-40-22-10-11-23-44(40)45-24-12-14-26-47(45)53)42-30-33-49-52(35-42)46-25-13-15-27-48(46)55-51(38-18-6-2-7-19-38)36-50(37-16-4-1-5-17-37)54(56(49)55)39-20-8-3-9-21-39/h1-36,58H
• InChIKey: LGLIHXRJQOUMSF-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 3.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.99
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol?

The IUPAC name of 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol (CID 89072735) is 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol.

What is the SMILES notation for 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol?

The canonical SMILES for 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol is Sc1ccc(N(c2ccc3c(c2)c2ccccc2c2c(-c4ccccc4)cc(-c4ccccc4)c(-c4ccccc4)c32)c2cc3ccccc3c3ccccc23)cc1.

What is the InChIKey of 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol?

The InChIKey is LGLIHXRJQOUMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c58-43-31-28-41(29-32-43)57(53-34-40-22-10-11-23-44(40)45-24-12-14-26-47(45)53)42-30-33-49-52(35-42)46-25-13-15-27-48(46)55-51(38-18-6-2-7-19-38)36-50(37-16-4-1-5-17-37)54(56(49)55)39-20-8-3-9-21-39/h1-36,58H.

What are the key properties of 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol?

4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol has a molecular weight of 755.99 g/mol, XLogP of 16.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[phenanthren-9-yl-(5,6,8-triphenyltriphenylen-2-yl)amino]benzenethiol is sourced from PubChem (CID 89072735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).