4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline

C58H39NO — CID 137392481

About 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline

4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 137392481) has the molecular formula C58H39NO and a molecular weight of 765.96 g/mol. Its IUPAC name is 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
• PubChem CID: 137392481
• Molecular Formula: C58H39NO
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.30
• IUPAC Name: 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
• SMILES: C1=CC2C=Cc3cc(-c4ccc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)ccc3C2C=C1
• InChI: InChI=1S/C58H39NO/c1-3-10-50-40(8-1)16-18-45-36-43(26-34-52(45)50)38-20-28-47(29-21-38)59(49-32-24-42(25-33-49)54-13-7-14-56-55-12-5-6-15-57(55)60-58(54)56)48-30-22-39(23-31-48)44-27-35-53-46(37-44)19-17-41-9-2-4-11-51(41)53/h1-37,40,50H
• InChIKey: NXZXTJVQMWHMLG-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	16.22
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 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?

The IUPAC name of 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline (CID 137392481) is 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline.

What is the SMILES notation for 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?

The canonical SMILES for 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline is C1=CC2C=Cc3cc(-c4ccc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)ccc3C2C=C1.

What is the InChIKey of 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?

The InChIKey is NXZXTJVQMWHMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39NO/c1-3-10-50-40(8-1)16-18-45-36-43(26-34-52(45)50)38-20-28-47(29-21-38)59(49-32-24-42(25-33-49)54-13-7-14-56-55-12-5-6-15-57(55)60-58(54)56)48-30-22-39(23-31-48)44-27-35-53-46(37-44)19-17-41-9-2-4-11-51(41)53/h1-37,40,50H.

What are the key properties of 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline?

4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 765.96 g/mol, XLogP of 16.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 137392481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).