6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole

C47H29N5S — CID 148780354

About 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole

6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole (PubChem CID 148780354) has the molecular formula C47H29N5S and a molecular weight of 695.85 g/mol. Its IUPAC name is 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
• PubChem CID: 148780354
• Molecular Formula: C47H29N5S
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.21
• IUPAC Name: 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc(-c6ccccc6)sc5c4)c(-c4cc5ccccc5c5ncccc45)c3)n2)cc1
• InChI: InChI=1S/C47H29N5S/c1-4-13-30(14-5-1)44-50-45(31-15-6-2-7-16-31)52-46(51-44)35-22-24-36(34-23-25-41-42(29-34)53-47(49-41)32-17-8-3-9-18-32)39(28-35)40-27-33-19-10-11-20-37(33)43-38(40)21-12-26-48-43/h1-29H
• InChIKey: OKECASCTXWNLBE-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole?

The IUPAC name of 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole (CID 148780354) is 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole.

What is the SMILES notation for 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole?

The canonical SMILES for 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc(-c6ccccc6)sc5c4)c(-c4cc5ccccc5c5ncccc45)c3)n2)cc1.

What is the InChIKey of 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole?

The InChIKey is OKECASCTXWNLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S/c1-4-13-30(14-5-1)44-50-45(31-15-6-2-7-16-31)52-46(51-44)35-22-24-36(34-23-25-41-42(29-34)53-47(49-41)32-17-8-3-9-18-32)39(28-35)40-27-33-19-10-11-20-37(33)43-38(40)21-12-26-48-43/h1-29H.

What are the key properties of 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole?

6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole has a molecular weight of 695.85 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 148780354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).