6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline

C57H41N — CID 58323830

About 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline

6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline (PubChem CID 58323830) has the molecular formula C57H41N and a molecular weight of 739.96 g/mol. Its IUPAC name is 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline.

Molecular Properties

• Compound Name: 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline
• PubChem CID: 58323830
• Molecular Formula: C57H41N
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.32
• IUPAC Name: 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline
• SMILES: CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5cc6ncccc6c6ccccc56)cc4)ccc3c(-c3ccc4ccccc4c3)c2c1
• InChI: InChI=1S/C57H41N/c1-57(2,3)45-27-29-50-53(34-45)56(44-25-21-37-12-5-7-14-41(37)32-44)49-28-26-42(33-52(49)55(50)43-24-20-36-11-4-6-13-40(36)31-43)38-18-22-39(23-19-38)51-35-54-48(17-10-30-58-54)46-15-8-9-16-47(46)51/h4-35H,1-3H3
• InChIKey: BZYVHXYICXYCKX-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline?

The IUPAC name of 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline (CID 58323830) is 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline.

What is the SMILES notation for 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline?

The canonical SMILES for 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline is CC(C)(C)c1ccc2c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5cc6ncccc6c6ccccc56)cc4)ccc3c(-c3ccc4ccccc4c3)c2c1.

What is the InChIKey of 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline?

The InChIKey is BZYVHXYICXYCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N/c1-57(2,3)45-27-29-50-53(34-45)56(44-25-21-37-12-5-7-14-41(37)32-44)49-28-26-42(33-52(49)55(50)43-24-20-36-11-4-6-13-40(36)31-43)38-18-22-39(23-19-38)51-35-54-48(17-10-30-58-54)46-15-8-9-16-47(46)51/h4-35H,1-3H3.

What are the key properties of 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline?

6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline has a molecular weight of 739.96 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(6-tert-butyl-9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline is sourced from PubChem (CID 58323830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).