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

C64H43N — CID 172527229

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

2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 172527229) has the molecular formula C64H43N and a molecular weight of 838.13 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 172527229
• Molecular Formula: C64H43N
• Molecular Weight: 838.13 g/mol
• Exact Mass: 837.41
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C64H43N/c1-2-11-49(12-3-1)63-41-32-51-14-7-9-17-62(51)64(63)52-30-38-59(39-31-52)65(58-36-28-48(29-37-58)55-33-40-61-56(43-55)25-23-50-13-6-8-16-60(50)61)57-34-26-46(27-35-57)45-18-20-47(21-19-45)54-24-22-44-10-4-5-15-53(44)42-54/h1-43H/i26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D
• InChIKey: XXGDPXNOJDEYDX-NXJUCDLZSA-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	838.13
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-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline (CID 172527229) is 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c2c([2H])c([2H])c(-c3c(-c4ccccc4)ccc4ccccc34)c([2H])c2[2H])c([2H])c([2H])c1-c1ccc(-c2ccc3ccccc3c2)cc1.

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

The InChIKey is XXGDPXNOJDEYDX-NXJUCDLZSA-N. The full InChI is InChI=1S/C64H43N/c1-2-11-49(12-3-1)63-41-32-51-14-7-9-17-62(51)64(63)52-30-38-59(39-31-52)65(58-36-28-48(29-37-58)55-33-40-61-56(43-55)25-23-50-13-6-8-16-60(50)61)57-34-26-46(27-35-57)45-18-20-47(21-19-45)54-24-22-44-10-4-5-15-53(44)42-54/h1-43H/i26D,27D,28D,29D,30D,31D,34D,35D,36D,37D,38D,39D.

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

2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 838.13 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-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 172527229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).