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

C60H41N — CID 172527916

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

2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline (PubChem CID 172527916) has the molecular formula C60H41N and a molecular weight of 783.04 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline
• PubChem CID: 172527916
• Molecular Formula: C60H41N
• Molecular Weight: 783.04 g/mol
• Exact Mass: 782.37
• IUPAC Name: 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c(-c2ccccc2)c([2H])c1-c1ccccc1
• InChI: InChI=1S/C60H41N/c1-4-16-42(17-5-1)48-33-39-59(58(40-48)44-20-8-3-9-21-44)61(50-34-28-46(29-35-50)57-41-49-23-11-12-24-52(49)55-26-14-15-27-56(55)57)51-36-30-47(31-37-51)60-53-25-13-10-22-45(53)32-38-54(60)43-18-6-2-7-19-43/h1-41H/i28D,29D,33D,34D,35D,39D,40D
• InChIKey: MZCVTYSYPNKJRA-HZNRXUJBSA-N
• XLogP: 16.95
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.04
LogP ≤ 5	16.95
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-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline (CID 172527916) is 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline.

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

The canonical SMILES for 2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c(-c2ccccc2)c([2H])c1-c1ccccc1.

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

The InChIKey is MZCVTYSYPNKJRA-HZNRXUJBSA-N. The full InChI is InChI=1S/C60H41N/c1-4-16-42(17-5-1)48-33-39-59(58(40-48)44-20-8-3-9-21-44)61(50-34-28-46(29-35-50)57-41-49-23-11-12-24-52(49)55-26-14-15-27-56(55)57)51-36-30-47(31-37-51)60-53-25-13-10-22-45(53)32-38-54(60)43-18-6-2-7-19-43/h1-41H/i28D,29D,33D,34D,35D,39D,40D.

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

2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline has a molecular weight of 783.04 g/mol, XLogP of 16.95, 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-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline is sourced from PubChem (CID 172527916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).