2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline

C54H37N — CID 172526866

About 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline

2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172526866) has the molecular formula C54H37N and a molecular weight of 708.95 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 172526866
• Molecular Formula: C54H37N
• Molecular Weight: 708.95 g/mol
• Exact Mass: 708.35
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C54H37N/c1-3-13-38(14-4-1)39-23-30-45(31-24-39)55(46-32-25-42(26-33-46)53-37-44-18-8-9-19-48(44)51-21-11-12-22-52(51)53)47-34-27-43(28-35-47)54-49-20-10-7-17-41(49)29-36-50(54)40-15-5-2-6-16-40/h1-37H/i1D,3D,4D,13D,14D,23D,24D,30D,31D
• InChIKey: ZKDAQUSODDIVKX-FHBCDUSZSA-N
• XLogP: 15.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.95
LogP ≤ 5	15.28
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-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172526866) is 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The InChIKey is ZKDAQUSODDIVKX-FHBCDUSZSA-N. The full InChI is InChI=1S/C54H37N/c1-3-13-38(14-4-1)39-23-30-45(31-24-39)55(46-32-25-42(26-33-46)53-37-44-18-8-9-19-48(44)51-21-11-12-22-52(51)53)47-34-27-43(28-35-47)54-49-20-10-7-17-41(49)29-36-50(54)40-15-5-2-6-16-40/h1-37H/i1D,3D,4D,13D,14D,23D,24D,30D,31D.

What are the key properties of 2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 708.95 g/mol, XLogP of 15.28, 7 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-4-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172526866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).