N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine

C52H33NS — CID 162481351

About N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine

N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine (PubChem CID 162481351) has the molecular formula C52H33NS and a molecular weight of 711.96 g/mol. Its IUPAC name is N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
• PubChem CID: 162481351
• Molecular Formula: C52H33NS
• Molecular Weight: 711.96 g/mol
• Exact Mass: 711.28
• IUPAC Name: N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
• SMILES: [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3cccc4c3sc3ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C52H33NS/c1-3-14-40-36(12-1)32-49(45-18-6-5-16-43(40)45)35-26-30-39(31-27-35)53(50-33-37-13-2-4-15-41(37)44-17-7-8-19-46(44)50)38-28-24-34(25-29-38)42-21-11-22-48-47-20-9-10-23-51(47)54-52(42)48/h1-33H/i24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: ASFSFYVOPLSYPW-XMTJRKPZSA-N
• XLogP: 15.47
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.96
LogP ≤ 5	15.47
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-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?

The IUPAC name of N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine (CID 162481351) is N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine.

What is the SMILES notation for N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?

The canonical SMILES for N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3cccc4c3sc3ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12.

What is the InChIKey of N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?

The InChIKey is ASFSFYVOPLSYPW-XMTJRKPZSA-N. The full InChI is InChI=1S/C52H33NS/c1-3-14-40-36(12-1)32-49(45-18-6-5-16-43(40)45)35-26-30-39(31-27-35)53(50-33-37-13-2-4-15-41(37)44-17-7-8-19-46(44)50)38-28-24-34(25-29-38)42-21-11-22-48-47-20-9-10-23-51(47)54-52(42)48/h1-33H/i24D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?

N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine has a molecular weight of 711.96 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).