N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine

C54H35NO — CID 176810388

About N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine

N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine (PubChem CID 176810388) has the molecular formula C54H35NO and a molecular weight of 725.95 g/mol. Its IUPAC name is N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine.

Molecular Properties

• Compound Name: N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine
• PubChem CID: 176810388
• Molecular Formula: C54H35NO
• Molecular Weight: 725.95 g/mol
• Exact Mass: 725.35
• IUPAC Name: N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine
• SMILES: [2H]c1c([2H])c(-c2cccc3c2ccc2ccccc23)c([2H])c([2H])c1-c1c([2H])c([2H])c(N(c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c2cccc3oc4ccccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C54H35NO/c1-3-13-44-38(10-1)12-7-16-45(44)41-28-33-43(34-29-41)55(51-19-9-21-53-54(51)50-15-5-6-20-52(50)56-53)42-31-26-37(27-32-42)36-22-24-40(25-23-36)47-17-8-18-48-46-14-4-2-11-39(46)30-35-49(47)48/h1-35H/i22D,23D,24D,25D,26D,27D,28D,29D,31D,32D,33D,34D
• InChIKey: WQBSPIKMVISPFB-UNVFMBJHSA-N
• XLogP: 15.52
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.95
LogP ≤ 5	15.52
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-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine?

The IUPAC name of N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine (CID 176810388) is N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine.

What is the SMILES notation for N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine?

The canonical SMILES for N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine is [2H]c1c([2H])c(-c2cccc3c2ccc2ccccc23)c([2H])c([2H])c1-c1c([2H])c([2H])c(N(c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c2cccc3oc4ccccc4c23)c([2H])c1[2H].

What is the InChIKey of N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine?

The InChIKey is WQBSPIKMVISPFB-UNVFMBJHSA-N. The full InChI is InChI=1S/C54H35NO/c1-3-13-44-38(10-1)12-7-16-45(44)41-28-33-43(34-29-41)55(51-19-9-21-53-54(51)50-15-5-6-20-52(50)56-53)42-31-26-37(27-32-42)36-22-24-40(25-23-36)47-17-8-18-48-46-14-4-2-11-39(46)30-35-49(47)48/h1-35H/i22D,23D,24D,25D,26D,27D,28D,29D,31D,32D,33D,34D.

What are the key properties of N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine?

N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine has a molecular weight of 725.95 g/mol, XLogP of 15.52, 6 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-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-1-ylphenyl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 176810388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).