4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline

C55H34N4 — CID 121381826

About 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline

4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline (PubChem CID 121381826) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline
• PubChem CID: 121381826
• Molecular Formula: C55H34N4
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.28
• IUPAC Name: 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc6nn(-c7ccc(-c8ccnc9ccccc89)cc7)nc6c5)ccc34)ccc2c1
• InChI: InChI=1S/C55H34N4/c1-3-11-38-31-42(19-17-35(38)9-1)54-47-14-5-6-15-48(47)55(43-20-18-36-10-2-4-12-39(36)32-43)50-33-40(23-27-49(50)54)41-24-28-52-53(34-41)58-59(57-52)44-25-21-37(22-26-44)45-29-30-56-51-16-8-7-13-46(45)51/h1-34H
• InChIKey: ZFABUKBPRRAQDF-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline?

The IUPAC name of 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline (CID 121381826) is 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline.

What is the SMILES notation for 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline?

The canonical SMILES for 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline is c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc6nn(-c7ccc(-c8ccnc9ccccc89)cc7)nc6c5)ccc34)ccc2c1.

What is the InChIKey of 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline?

The InChIKey is ZFABUKBPRRAQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4/c1-3-11-38-31-42(19-17-35(38)9-1)54-47-14-5-6-15-48(47)55(43-20-18-36-10-2-4-12-39(36)32-43)50-33-40(23-27-49(50)54)41-24-28-52-53(34-41)58-59(57-52)44-25-21-37(22-26-44)45-29-30-56-51-16-8-7-13-46(45)51/h1-34H.

What are the key properties of 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline?

4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline has a molecular weight of 750.91 g/mol, XLogP of 14.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline is sourced from PubChem (CID 121381826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).