4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline

C71H49NO — CID 170401572

About 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline

4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline (PubChem CID 170401572) has the molecular formula C71H49NO and a molecular weight of 932.18 g/mol. Its IUPAC name is 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
• PubChem CID: 170401572
• Molecular Formula: C71H49NO
• Molecular Weight: 932.18 g/mol
• Exact Mass: 931.38
• IUPAC Name: 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
• SMILES: Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6-c6ccccc6-c6ccccc6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)c2)oc2ccccc12
• InChI: InChI=1S/C71H49NO/c1-48-61-21-13-14-29-70(61)73-71(48)57-20-15-19-55(46-57)51-32-30-49(31-33-51)50-34-40-58(41-35-50)72(60-44-38-54(39-45-60)69-47-56-18-5-6-24-64(56)67-27-11-12-28-68(67)69)59-42-36-53(37-43-59)63-23-8-10-26-66(63)65-25-9-7-22-62(65)52-16-3-2-4-17-52/h2-47H,1H3
• InChIKey: FYGNBYYEVACGKL-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.18
LogP ≤ 5	20.19
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-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline?

The IUPAC name of 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline (CID 170401572) is 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline.

What is the SMILES notation for 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline?

The canonical SMILES for 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline is Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6-c6ccccc6-c6ccccc6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)c2)oc2ccccc12.

What is the InChIKey of 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline?

The InChIKey is FYGNBYYEVACGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H49NO/c1-48-61-21-13-14-29-70(61)73-71(48)57-20-15-19-55(46-57)51-32-30-49(31-33-51)50-34-40-58(41-35-50)72(60-44-38-54(39-45-60)69-47-56-18-5-6-24-64(56)67-27-11-12-28-68(67)69)59-42-36-53(37-43-59)63-23-8-10-26-66(63)65-25-9-7-22-62(65)52-16-3-2-4-17-52/h2-47H,1H3.

What are the key properties of 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline?

4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline has a molecular weight of 932.18 g/mol, XLogP of 20.19, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 170401572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).