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

C64H43N — CID 172527619

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

2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172527619) has the molecular formula C64H43N and a molecular weight of 830.08 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 172527619
• Molecular Formula: C64H43N
• Molecular Weight: 830.08 g/mol
• Exact Mass: 829.36
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C64H43N/c1-2-11-48(12-3-1)63-42-33-50-15-6-9-19-62(50)64(63)52-31-39-57(40-32-52)65(56-37-29-46(30-38-56)53-34-41-61-54(43-53)26-25-49-14-5-8-18-59(49)61)55-35-27-45(28-36-55)44-21-23-51(24-22-44)60-20-10-16-47-13-4-7-17-58(47)60/h1-43H/i27D,28D,35D,36D
• InChIKey: MBHAGEKRGNQJJD-VNJHLPBPSA-N
• XLogP: 18.10
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.08
LogP ≤ 5	18.10
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-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172527619) is 2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2cccc3ccccc23)cc1.

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

The InChIKey is MBHAGEKRGNQJJD-VNJHLPBPSA-N. The full InChI is InChI=1S/C64H43N/c1-2-11-48(12-3-1)63-42-33-50-15-6-9-19-62(50)64(63)52-31-39-57(40-32-52)65(56-37-29-46(30-38-56)53-34-41-61-54(43-53)26-25-49-14-5-8-18-59(49)61)55-35-27-45(28-36-55)44-21-23-51(24-22-44)60-20-10-16-47-13-4-7-17-58(47)60/h1-43H/i27D,28D,35D,36D.

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

2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 830.08 g/mol, XLogP of 18.10, 8 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-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172527619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).