2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline

C52H35N — CID 171451140

About 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline

2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline (PubChem CID 171451140) has the molecular formula C52H35N and a molecular weight of 677.88 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline
• PubChem CID: 171451140
• Molecular Formula: C52H35N
• Molecular Weight: 677.88 g/mol
• Exact Mass: 677.30
• IUPAC Name: 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline
• SMILES: [2H]c1c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2cccc(-c3cccc4ccccc34)c2)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1
• InChI: InChI=1S/C52H35N/c1-4-20-47-37(11-1)14-9-23-50(47)41-16-7-18-45(34-41)53(46-19-8-17-42(35-46)51-24-10-15-38-12-2-5-21-48(38)51)44-30-27-36(28-31-44)40-29-32-52-43(33-40)26-25-39-13-3-6-22-49(39)52/h1-35H/i27D,28D,30D,31D
• InChIKey: YXINMAIMORSSFE-RYCRDEDGSA-N
• XLogP: 14.77
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.88
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline (CID 171451140) is 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline is [2H]c1c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2cccc(-c3cccc4ccccc34)c2)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1.

What is the InChIKey of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline?

The InChIKey is YXINMAIMORSSFE-RYCRDEDGSA-N. The full InChI is InChI=1S/C52H35N/c1-4-20-47-37(11-1)14-9-23-50(47)41-16-7-18-45(34-41)53(46-19-8-17-42(35-46)51-24-10-15-38-12-2-5-21-48(38)51)44-30-27-36(28-31-44)40-29-32-52-43(33-40)26-25-39-13-3-6-22-49(39)52/h1-35H/i27D,28D,30D,31D.

What are the key properties of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline?

2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline has a molecular weight of 677.88 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline is sourced from PubChem (CID 171451140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).