2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine

C48H31NO — CID 170676821

About 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine

2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine (PubChem CID 170676821) has the molecular formula C48H31NO and a molecular weight of 644.82 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine
• PubChem CID: 170676821
• Molecular Formula: C48H31NO
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.28
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine
• SMILES: [2H]c1c([2H])c([2H])c2c(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C48H31NO/c1-3-12-40-34(10-1)19-20-37-31-36(25-30-41(37)40)32-21-26-38(27-22-32)49(46-17-7-11-33-9-2-4-13-42(33)46)39-28-23-35(24-29-39)43-15-8-16-45-44-14-5-6-18-47(44)50-48(43)45/h1-31H/i2D,4D,7D,9D,11D,13D,17D
• InChIKey: AOXODUYEZVKCCR-OKDUOYAGSA-N
• XLogP: 13.85
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine (CID 170676821) is 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine.

What is the SMILES notation for 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine?

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine is [2H]c1c([2H])c([2H])c2c(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine?

The InChIKey is AOXODUYEZVKCCR-OKDUOYAGSA-N. The full InChI is InChI=1S/C48H31NO/c1-3-12-40-34(10-1)19-20-37-31-36(25-30-41(37)40)32-21-26-38(27-22-32)49(46-17-7-11-33-9-2-4-13-42(33)46)39-28-23-35(24-29-39)43-15-8-16-45-44-14-5-6-18-47(44)50-48(43)45/h1-31H/i2D,4D,7D,9D,11D,13D,17D.

What are the key properties of 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine?

2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine has a molecular weight of 644.82 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6,7,8-heptadeuterio-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine is sourced from PubChem (CID 170676821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).