7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole

C56H34N6S — CID 166582930

About 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole

7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole (PubChem CID 166582930) has the molecular formula C56H34N6S and a molecular weight of 823.00 g/mol. Its IUPAC name is 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole
• PubChem CID: 166582930
• Molecular Formula: C56H34N6S
• Molecular Weight: 823.00 g/mol
• Exact Mass: 822.26
• IUPAC Name: 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole
• SMILES: c1ccc(-c2nc3cccc(-c4nc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)c3s2)cc1
• InChI: InChI=1S/C56H34N6S/c1-3-15-38(16-4-1)55-57-47-23-13-22-46(52(47)63-55)54-58-53(37-29-26-36(27-30-37)40-31-28-35-14-7-8-17-39(35)34-40)59-56(60-54)62-49-25-12-10-21-43(49)45-33-32-44-42-20-9-11-24-48(42)61(50(44)51(45)62)41-18-5-2-6-19-41/h1-34H
• InChIKey: ODQAJKBYBDWIJD-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.00
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole?

The IUPAC name of 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole (CID 166582930) is 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole.

What is the SMILES notation for 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole?

The canonical SMILES for 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole is c1ccc(-c2nc3cccc(-c4nc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)n4)c3s2)cc1.

What is the InChIKey of 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole?

The InChIKey is ODQAJKBYBDWIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N6S/c1-3-15-38(16-4-1)55-57-47-23-13-22-46(52(47)63-55)54-58-53(37-29-26-36(27-30-37)40-31-28-35-14-7-8-17-39(35)34-40)59-56(60-54)62-49-25-12-10-21-43(49)45-33-32-44-42-20-9-11-24-48(42)61(50(44)51(45)62)41-18-5-2-6-19-41/h1-34H.

What are the key properties of 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole?

7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole has a molecular weight of 823.00 g/mol, XLogP of 14.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4-naphthalen-2-ylphenyl)-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 166582930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).