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

C40H27N — CID 162481370

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

N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine (PubChem CID 162481370) has the molecular formula C40H27N and a molecular weight of 530.72 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
• PubChem CID: 162481370
• Molecular Formula: C40H27N
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.27
• IUPAC Name: N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C40H27N/c1-2-14-31(15-3-1)41(40-27-30-13-5-7-17-34(30)36-19-10-11-21-38(36)40)32-24-22-28(23-25-32)39-26-29-12-4-6-16-33(29)35-18-8-9-20-37(35)39/h1-27H/i1D,2D,3D,14D,15D,22D,23D,24D,25D
• InChIKey: XFZZDXCTDMJOST-JWWVUFRVSA-N
• XLogP: 11.44
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	11.44
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-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine?

The IUPAC name of N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine (CID 162481370) is N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine.

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

The canonical SMILES for N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine is [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c(-c3cc4ccccc4c4ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c1[2H].

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

The InChIKey is XFZZDXCTDMJOST-JWWVUFRVSA-N. The full InChI is InChI=1S/C40H27N/c1-2-14-31(15-3-1)41(40-27-30-13-5-7-17-34(30)36-19-10-11-21-38(36)40)32-24-22-28(23-25-32)39-26-29-12-4-6-16-33(29)35-18-8-9-20-37(35)39/h1-27H/i1D,2D,3D,14D,15D,22D,23D,24D,25D.

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

N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine has a molecular weight of 530.72 g/mol, XLogP of 11.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,5,6-pentadeuteriophenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 162481370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).