2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine

C48H33N3S — CID 142294011

About 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine

2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 142294011) has the molecular formula C48H33N3S and a molecular weight of 683.88 g/mol. Its IUPAC name is 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 142294011
• Molecular Formula: C48H33N3S
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.24
• IUPAC Name: 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine
• SMILES: C=C/C(=C\C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc(-c4cccc(-c5ccc6sc7cc8ccccc8cc7c6c5)c4)c3)c2)n1
• InChI: InChI=1S/C48H33N3S/c1-3-31(4-2)46-49-47(32-13-6-5-7-14-32)51-48(50-46)41-22-12-21-37(27-41)35-19-10-17-33(25-35)34-18-11-20-36(26-34)40-23-24-44-42(29-40)43-28-38-15-8-9-16-39(38)30-45(43)52-44/h3-30H,1H2,2H3/b31-4+
• InChIKey: QIPFMYRSRMSJHT-ILZYZTJVSA-N
• XLogP: 13.32
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine (CID 142294011) is 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine is C=C/C(=C\C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc(-c4cccc(-c5ccc6sc7cc8ccccc8cc7c6c5)c4)c3)c2)n1.

What is the InChIKey of 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is QIPFMYRSRMSJHT-ILZYZTJVSA-N. The full InChI is InChI=1S/C48H33N3S/c1-3-31(4-2)46-49-47(32-13-6-5-7-14-32)51-48(50-46)41-22-12-21-37(27-41)35-19-10-17-33(25-35)34-18-11-20-36(26-34)40-23-24-44-42(29-40)43-28-38-15-8-9-16-39(38)30-45(43)52-44/h3-30H,1H2,2H3/b31-4+.

What are the key properties of 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine?

2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 683.88 g/mol, XLogP of 13.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 142294011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).