4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline

C62H41NO — CID 168804844

About 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline

4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 168804844) has the molecular formula C62H41NO and a molecular weight of 816.02 g/mol. Its IUPAC name is 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
• PubChem CID: 168804844
• Molecular Formula: C62H41NO
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.32
• IUPAC Name: 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
• SMILES: c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)cc2)cc1
• InChI: InChI=1S/C62H41NO/c1-3-12-44(13-4-1)54-17-9-10-18-55(54)47-30-37-53(38-31-47)63(51-33-26-42(27-34-51)49-25-24-48-23-22-46-16-7-8-19-56(46)59(48)40-49)52-35-28-43(29-36-52)50-32-39-61-60(41-50)58-21-11-20-57(62(58)64-61)45-14-5-2-6-15-45/h1-41H
• InChIKey: FWDGJFKZNLHARW-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	17.70
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-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?

The IUPAC name of 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline (CID 168804844) is 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline.

What is the SMILES notation for 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?

The canonical SMILES for 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)cc2)cc1.

What is the InChIKey of 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?

The InChIKey is FWDGJFKZNLHARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41NO/c1-3-12-44(13-4-1)54-17-9-10-18-55(54)47-30-37-53(38-31-47)63(51-33-26-42(27-34-51)49-25-24-48-23-22-46-16-7-8-19-56(46)59(48)40-49)52-35-28-43(29-36-52)50-32-39-61-60(41-50)58-21-11-20-57(62(58)64-61)45-14-5-2-6-15-45/h1-41H.

What are the key properties of 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline?

4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline has a molecular weight of 816.02 g/mol, XLogP of 17.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 168804844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).