2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole

C40H24N4S2 — CID 121297736

About 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole

2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole (PubChem CID 121297736) has the molecular formula C40H24N4S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole
• PubChem CID: 121297736
• Molecular Formula: C40H24N4S2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.14
• IUPAC Name: 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole
• SMILES: c1ccc2cc(-c3ccc4c(-c5cncc(-c6nccs6)c5)c5ccccc5c(-c5cncc(-c6nccs6)c5)c4c3)ccc2c1
• InChI: InChI=1S/C40H24N4S2/c1-2-6-26-17-27(10-9-25(26)5-1)28-11-12-35-36(20-28)38(30-19-32(24-42-22-30)40-44-14-16-46-40)34-8-4-3-7-33(34)37(35)29-18-31(23-41-21-29)39-43-13-15-45-39/h1-24H
• InChIKey: FHEDIHLDLVVHGU-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole?

The IUPAC name of 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole (CID 121297736) is 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole.

What is the SMILES notation for 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole?

The canonical SMILES for 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole is c1ccc2cc(-c3ccc4c(-c5cncc(-c6nccs6)c5)c5ccccc5c(-c5cncc(-c6nccs6)c5)c4c3)ccc2c1.

What is the InChIKey of 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole?

The InChIKey is FHEDIHLDLVVHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S2/c1-2-6-26-17-27(10-9-25(26)5-1)28-11-12-35-36(20-28)38(30-19-32(24-42-22-30)40-44-14-16-46-40)34-8-4-3-7-33(34)37(35)29-18-31(23-41-21-29)39-43-13-15-45-39/h1-24H.

What are the key properties of 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole?

2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole has a molecular weight of 624.79 g/mol, XLogP of 11.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-naphthalen-2-yl-10-[5-(1,3-thiazol-2-yl)-3-pyridinyl]anthracen-9-yl]-3-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 121297736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).