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

C54H37N — CID 172527858

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

2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline (PubChem CID 172527858) has the molecular formula C54H37N and a molecular weight of 707.95 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
• PubChem CID: 172527858
• Molecular Formula: C54H37N
• Molecular Weight: 707.95 g/mol
• Exact Mass: 707.34
• IUPAC Name: 2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C54H37N/c1-3-11-38(12-4-1)39-21-29-47(30-22-39)55(48-31-23-40(24-32-48)45-28-35-51-46(37-45)20-19-41-13-7-9-17-50(41)51)49-33-25-43(26-34-49)53-36-27-42-14-8-10-18-52(42)54(53)44-15-5-2-6-16-44/h1-37H/i21D,22D,23D,24D,29D,30D,31D,32D
• InChIKey: RUTGOIRHHOPXDZ-GVMGWKTLSA-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	707.95
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-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline (CID 172527858) is 2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c([2H])c([2H])c1-c1ccccc1.

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

The InChIKey is RUTGOIRHHOPXDZ-GVMGWKTLSA-N. The full InChI is InChI=1S/C54H37N/c1-3-11-38(12-4-1)39-21-29-47(30-22-39)55(48-31-23-40(24-32-48)45-28-35-51-46(37-45)20-19-41-13-7-9-17-50(41)51)49-33-25-43(26-34-49)53-36-27-42-14-8-10-18-52(42)54(53)44-15-5-2-6-16-44/h1-37H/i21D,22D,23D,24D,29D,30D,31D,32D.

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

2,3,5,6-tetradeuterio-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline has a molecular weight of 707.95 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-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 172527858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).