N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline

C72H49N — CID 89279787

About N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline

N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline (PubChem CID 89279787) has the molecular formula C72H49N and a molecular weight of 928.19 g/mol. Its IUPAC name is N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
• PubChem CID: 89279787
• Molecular Formula: C72H49N
• Molecular Weight: 928.19 g/mol
• Exact Mass: 927.39
• IUPAC Name: N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)c4)cc3)c3ccc(-c4cccc(-c5cccc6ccccc56)c4)cc3)cc2)cc1
• InChI: InChI=1S/C72H49N/c1-4-17-50(18-5-1)51-33-40-62(41-34-51)73(64-44-37-53(38-45-64)58-26-15-28-61(48-58)66-32-16-24-54-19-10-11-29-65(54)66)63-42-35-52(36-43-63)57-25-14-27-59(47-57)60-39-46-69-70(49-60)72(56-22-8-3-9-23-56)68-31-13-12-30-67(68)71(69)55-20-6-2-7-21-55/h1-49H
• InChIKey: LWNQYIVAXOQYMC-UHFFFAOYSA-N
• XLogP: 20.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.19
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline?

The IUPAC name of N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline (CID 89279787) is N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline.

What is the SMILES notation for N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline?

The canonical SMILES for N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)c4)cc3)c3ccc(-c4cccc(-c5cccc6ccccc56)c4)cc3)cc2)cc1.

What is the InChIKey of N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline?

The InChIKey is LWNQYIVAXOQYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H49N/c1-4-17-50(18-5-1)51-33-40-62(41-34-51)73(64-44-37-53(38-45-64)58-26-15-28-61(48-58)66-32-16-24-54-19-10-11-29-65(54)66)63-42-35-52(36-43-63)57-25-14-27-59(47-57)60-39-46-69-70(49-60)72(56-22-8-3-9-23-56)68-31-13-12-30-67(68)71(69)55-20-6-2-7-21-55/h1-49H.

What are the key properties of N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline?

N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline has a molecular weight of 928.19 g/mol, XLogP of 20.28, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 89279787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).