N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine

C56H37N — CID 163681752

About N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine

N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine (PubChem CID 163681752) has the molecular formula C56H37N and a molecular weight of 731.97 g/mol. Its IUPAC name is N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine
• PubChem CID: 163681752
• Molecular Formula: C56H37N
• Molecular Weight: 731.97 g/mol
• Exact Mass: 731.34
• IUPAC Name: N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine
• SMILES: [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)c4ccccc4c4ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cccc2ccccc12
• InChI: InChI=1S/C56H37N/c1-2-16-40(17-3-1)55-52-26-12-9-23-49(52)50-24-10-13-27-53(50)56(55)41-31-35-44(36-32-41)57(54-37-42-18-5-7-21-47(42)48-22-8-11-25-51(48)54)43-33-29-39(30-34-43)46-28-14-19-38-15-4-6-20-45(38)46/h1-37H/i29D,30D,31D,32D,33D,34D,35D,36D
• InChIKey: PAJDQYKHYZRQBW-LUORZCTQSA-N
• XLogP: 15.92
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.97
LogP ≤ 5	15.92
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-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine?

The IUPAC name of N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine (CID 163681752) is N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine.

What is the SMILES notation for N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine?

The canonical SMILES for N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)c4ccccc4c4ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1cccc2ccccc12.

What is the InChIKey of N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine?

The InChIKey is PAJDQYKHYZRQBW-LUORZCTQSA-N. The full InChI is InChI=1S/C56H37N/c1-2-16-40(17-3-1)55-52-26-12-9-23-49(52)50-24-10-13-27-53(50)56(55)41-31-35-44(36-32-41)57(54-37-42-18-5-7-21-47(42)48-22-8-11-25-51(48)54)43-33-29-39(30-34-43)46-28-14-19-38-15-4-6-20-45(38)46/h1-37H/i29D,30D,31D,32D,33D,34D,35D,36D.

What are the key properties of N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine?

N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine has a molecular weight of 731.97 g/mol, XLogP of 15.92, 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-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 163681752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).