N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine

C52H36N2 — CID 163727433

About N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine

N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine (PubChem CID 163727433) has the molecular formula C52H36N2 and a molecular weight of 696.92 g/mol. Its IUPAC name is N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine
• PubChem CID: 163727433
• Molecular Formula: C52H36N2
• Molecular Weight: 696.92 g/mol
• Exact Mass: 696.34
• IUPAC Name: N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(N(c3ccccc3)c3ccccc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(N(c2ccccc2)c2cc3cccc4ccc5cccc2c5c43)cc1
• InChI: InChI=1S/C52H36N2/c1-4-15-44(16-5-1)53(45-17-6-2-7-18-45)47-32-28-39(29-33-47)37-22-24-38(25-23-37)40-30-34-48(35-31-40)54(46-19-8-3-9-20-46)50-36-43-14-10-12-41-26-27-42-13-11-21-49(50)52(42)51(41)43/h1-36H/i22D,23D,24D,25D,28D,29D,32D,33D
• InChIKey: KMHAEDCUOJSOIR-AYYWYUAVSA-N
• XLogP: 14.86
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.92
LogP ≤ 5	14.86
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 N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine?

The IUPAC name of N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine (CID 163727433) is N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine.

What is the SMILES notation for N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine?

The canonical SMILES for N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine is [2H]c1c([2H])c(-c2c([2H])c([2H])c(N(c3ccccc3)c3ccccc3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(N(c2ccccc2)c2cc3cccc4ccc5cccc2c5c43)cc1.

What is the InChIKey of N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine?

The InChIKey is KMHAEDCUOJSOIR-AYYWYUAVSA-N. The full InChI is InChI=1S/C52H36N2/c1-4-15-44(16-5-1)53(45-17-6-2-7-18-45)47-32-28-39(29-33-47)37-22-24-38(25-23-37)40-30-34-48(35-31-40)54(46-19-8-3-9-20-46)50-36-43-14-10-12-41-26-27-42-13-11-21-49(50)52(42)51(41)43/h1-36H/i22D,23D,24D,25D,28D,29D,32D,33D.

What are the key properties of N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine?

N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine has a molecular weight of 696.92 g/mol, XLogP of 14.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[4-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(N-phenylanilino)phenyl]phenyl]phenyl]pyren-4-amine is sourced from PubChem (CID 163727433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).