N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine

C52H35N — CID 162481177

About N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine

N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine (PubChem CID 162481177) has the molecular formula C52H35N and a molecular weight of 681.91 g/mol. Its IUPAC name is N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
• PubChem CID: 162481177
• Molecular Formula: C52H35N
• Molecular Weight: 681.91 g/mol
• Exact Mass: 681.33
• IUPAC Name: N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
• SMILES: [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C52H35N/c1-2-10-36(11-3-1)37-18-20-38(21-19-37)39-24-29-45(30-25-39)53(52-35-43-13-5-7-15-48(43)50-16-8-9-17-51(50)52)46-31-26-40(27-32-46)42-28-33-49-44(34-42)23-22-41-12-4-6-14-47(41)49/h1-35H/i24D,25D,26D,27D,29D,30D,31D,32D
• InChIKey: WUZFNCWAKUVZCT-TVWALIPGSA-N
• XLogP: 14.77
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.91
LogP ≤ 5	14.77
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 N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine?

The IUPAC name of N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine (CID 162481177) is N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine.

What is the SMILES notation for N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine?

The canonical SMILES for N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4c(ccc5ccccc54)c3)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine?

The InChIKey is WUZFNCWAKUVZCT-TVWALIPGSA-N. The full InChI is InChI=1S/C52H35N/c1-2-10-36(11-3-1)37-18-20-38(21-19-37)39-24-29-45(30-25-39)53(52-35-43-13-5-7-15-48(43)50-16-8-9-17-51(50)52)46-31-26-40(27-32-46)42-28-33-49-44(34-42)23-22-41-12-4-6-14-47(41)49/h1-35H/i24D,25D,26D,27D,29D,30D,31D,32D.

What are the key properties of N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine?

N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine has a molecular weight of 681.91 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 162481177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).