3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole

C61H38N2 — CID 88598678

About 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole

3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole (PubChem CID 88598678) has the molecular formula C61H38N2 and a molecular weight of 798.99 g/mol. Its IUPAC name is 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
• PubChem CID: 88598678
• Molecular Formula: C61H38N2
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.30
• IUPAC Name: 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
• SMILES: c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)cc1
• InChI: InChI=1S/C61H38N2/c1-2-16-42(17-3-1)61-62-59-54-24-12-8-20-49(54)50-21-9-13-25-55(50)60(59)63(61)48-33-30-41(31-34-48)45-32-35-53-56(38-45)58(47-29-27-40-15-5-7-19-44(40)37-47)52-23-11-10-22-51(52)57(53)46-28-26-39-14-4-6-18-43(39)36-46/h1-38H
• InChIKey: HTIURZXKJPZDRC-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole?

The IUPAC name of 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole (CID 88598678) is 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole.

What is the SMILES notation for 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole?

The canonical SMILES for 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole is c1ccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)cc1.

What is the InChIKey of 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole?

The InChIKey is HTIURZXKJPZDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2/c1-2-16-42(17-3-1)61-62-59-54-24-12-8-20-49(54)50-21-9-13-25-55(50)60(59)63(61)48-33-30-41(31-34-48)45-32-35-53-56(38-45)58(47-29-27-40-15-5-7-19-44(40)37-47)52-23-11-10-22-51(52)57(53)46-28-26-39-14-4-6-18-43(39)36-46/h1-38H.

What are the key properties of 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole?

3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole has a molecular weight of 798.99 g/mol, XLogP of 16.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 88598678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).