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

C46H31N — CID 162481325

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

N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine (PubChem CID 162481325) has the molecular formula C46H31N and a molecular weight of 606.82 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine
• PubChem CID: 162481325
• Molecular Formula: C46H31N
• Molecular Weight: 606.82 g/mol
• Exact Mass: 606.30
• IUPAC Name: N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H31N/c1-2-12-32(13-3-1)33-22-26-37(27-23-33)47(46-31-36-15-5-7-17-40(36)42-19-10-11-21-44(42)46)38-28-24-34(25-29-38)45-30-35-14-4-6-16-39(35)41-18-8-9-20-43(41)45/h1-31H/i1D,2D,3D,12D,13D,22D,23D,26D,27D
• InChIKey: XDOKUWGOZPKRGL-ZXTQWPKKSA-N
• XLogP: 13.10
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.82
LogP ≤ 5	13.10
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 N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine?

The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine (CID 162481325) is N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine.

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

The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is XDOKUWGOZPKRGL-ZXTQWPKKSA-N. The full InChI is InChI=1S/C46H31N/c1-2-12-32(13-3-1)33-22-26-37(27-23-33)47(46-31-36-15-5-7-17-40(36)42-19-10-11-21-44(42)46)38-28-24-34(25-29-38)45-30-35-14-4-6-16-39(35)41-18-8-9-20-43(41)45/h1-31H/i1D,2D,3D,12D,13D,22D,23D,26D,27D.

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

N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine has a molecular weight of 606.82 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 162481325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).