2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole

C49H30N8S2 — CID 176740322

About 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 176740322) has the molecular formula C49H30N8S2 and a molecular weight of 794.97 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 176740322
• Molecular Formula: C49H30N8S2
• Molecular Weight: 794.97 g/mol
• Exact Mass: 794.20
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
• SMILES: Cn1c(-c2ccccc2)nc2cc(-c3nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)nc(-n4c5ccccc5c5ccccc54)n3)ccc21
• InChI: InChI=1S/C49H30N8S2/c1-56-41-24-23-30(28-38(41)50-46(56)29-13-3-2-4-14-29)44-53-45(55-49(54-44)57-39-19-9-5-15-34(39)35-16-6-10-20-40(35)57)31-25-32(47-51-36-17-7-11-21-42(36)58-47)27-33(26-31)48-52-37-18-8-12-22-43(37)59-48/h2-28H,1H3
• InChIKey: BOAJEXWGAKKPJW-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 87.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.97
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole (CID 176740322) is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole is Cn1c(-c2ccccc2)nc2cc(-c3nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)nc(-n4c5ccccc5c5ccccc54)n3)ccc21.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The InChIKey is BOAJEXWGAKKPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N8S2/c1-56-41-24-23-30(28-38(41)50-46(56)29-13-3-2-4-14-29)44-53-45(55-49(54-44)57-39-19-9-5-15-34(39)35-16-6-10-20-40(35)57)31-25-32(47-51-36-17-7-11-21-42(36)58-47)27-33(26-31)48-52-37-18-8-12-22-43(37)59-48/h2-28H,1H3.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 794.97 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-carbazol-9-yl-6-(1-methyl-2-phenylbenzimidazol-5-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 176740322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).