2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole

C46H28N4S2 — CID 58161743

About 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole

2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole (PubChem CID 58161743) has the molecular formula C46H28N4S2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 58161743
• Molecular Formula: C46H28N4S2
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.18
• IUPAC Name: 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2nc3c(-c4ccc(-c5nc6ccccc6s5)cc4)ccc(-c4ccc(-c5nc6ccccc6s5)cc4)c3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C46H28N4S2/c1-3-11-31(12-4-1)41-42(32-13-5-2-6-14-32)50-44-36(30-21-25-34(26-22-30)46-48-38-16-8-10-18-40(38)52-46)28-27-35(43(44)49-41)29-19-23-33(24-20-29)45-47-37-15-7-9-17-39(37)51-45/h1-28H
• InChIKey: HHCTZTSLOBAYFQ-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole (CID 58161743) is 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2nc3c(-c4ccc(-c5nc6ccccc6s5)cc4)ccc(-c4ccc(-c5nc6ccccc6s5)cc4)c3nc2-c2ccccc2)cc1.

What is the InChIKey of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole?

The InChIKey is HHCTZTSLOBAYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S2/c1-3-11-31(12-4-1)41-42(32-13-5-2-6-14-32)50-44-36(30-21-25-34(26-22-30)46-48-38-16-8-10-18-40(38)52-46)28-27-35(43(44)49-41)29-19-23-33(24-20-29)45-47-37-15-7-9-17-39(37)51-45/h1-28H.

What are the key properties of 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole?

2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole has a molecular weight of 700.89 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58161743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).