N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline

C57H41N — CID 166566679

About N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline

N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline (PubChem CID 166566679) has the molecular formula C57H41N and a molecular weight of 739.96 g/mol. Its IUPAC name is N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline.

Molecular Properties

• Compound Name: N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline
• PubChem CID: 166566679
• Molecular Formula: C57H41N
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.32
• IUPAC Name: N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4cccc(-c5cc6ccccc6c6ccccc56)c4)cc3)cc21
• InChI: InChI=1S/C57H41N/c1-57(2)55-21-10-9-20-52(55)53-33-28-43(37-56(53)57)40-26-31-47(32-27-40)58(46-29-24-39(25-30-46)42-23-22-38-12-3-4-13-41(38)34-42)48-16-11-15-44(35-48)54-36-45-14-5-6-17-49(45)50-18-7-8-19-51(50)54/h3-37H,1-2H3
• InChIKey: AJJGEJYMDCNMSK-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	15.92
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-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline?

The IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline (CID 166566679) is N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline.

What is the SMILES notation for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline?

The canonical SMILES for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline is CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4cccc(-c5cc6ccccc6c6ccccc56)c4)cc3)cc21.

What is the InChIKey of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline?

The InChIKey is AJJGEJYMDCNMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N/c1-57(2)55-21-10-9-20-52(55)53-33-28-43(37-56(53)57)40-26-31-47(32-27-40)58(46-29-24-39(25-30-46)42-23-22-38-12-3-4-13-41(38)34-42)48-16-11-15-44(35-48)54-36-45-14-5-6-17-49(45)50-18-7-8-19-51(50)54/h3-37H,1-2H3.

What are the key properties of N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline?

N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline has a molecular weight of 739.96 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline is sourced from PubChem (CID 166566679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).