lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate

C54H34LiN2OS+ — CID 159942085

About lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate

lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate (PubChem CID 159942085) has the molecular formula C54H34LiN2OS+ and a molecular weight of 765.89 g/mol. Its IUPAC name is lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate
• PubChem CID: 159942085
• Molecular Formula: C54H34LiN2OS+
• Molecular Weight: 765.89 g/mol
• Exact Mass: 765.25
• IUPAC Name: lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate
• SMILES: [Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
• InChI: InChI=1S/C45H27NS.C9H7NO.Li/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-27H;1-6,11H;/q;;+1
• InChIKey: OAZWTVJZWLVFKM-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.89
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate?

The IUPAC name of lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate (CID 159942085) is lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate.

What is the SMILES notation for lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate?

The canonical SMILES for lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate is [Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.

What is the InChIKey of lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate?

The InChIKey is OAZWTVJZWLVFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS.C9H7NO.Li/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-27H;1-6,11H;/q;;+1.

What are the key properties of lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate?

lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate has a molecular weight of 765.89 g/mol, XLogP of 10.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate is sourced from PubChem (CID 159942085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).