2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole

C55H37N5S2 — CID 174273120

About 2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole

2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole (PubChem CID 174273120) has the molecular formula C55H37N5S2 and a molecular weight of 832.07 g/mol. Its IUPAC name is 2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole
• PubChem CID: 174273120
• Molecular Formula: C55H37N5S2
• Molecular Weight: 832.07 g/mol
• Exact Mass: 831.25
• IUPAC Name: 2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole
• SMILES: Cc1ccccc1-c1ccc2c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)c2c1C(C)c1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C55H37N5S2/c1-33-16-6-7-19-37(33)41-29-30-42-39-21-10-13-25-46(39)60(51(42)50(41)34(2)38-20-8-9-23-43(38)54-56-45-24-12-15-27-49(45)62-54)55-58-52(35-17-4-3-5-18-35)57-53(59-55)36-28-31-48-44(32-36)40-22-11-14-26-47(40)61-48/h3-32,34H,1-2H3
• InChIKey: FQFIUMNWFCKQGB-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 56.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.07
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole (CID 174273120) is 2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole is Cc1ccccc1-c1ccc2c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)c2c1C(C)c1ccccc1-c1nc2ccccc2s1.

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

The InChIKey is FQFIUMNWFCKQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N5S2/c1-33-16-6-7-19-37(33)41-29-30-42-39-21-10-13-25-46(39)60(51(42)50(41)34(2)38-20-8-9-23-43(38)54-56-45-24-12-15-27-49(45)62-54)55-58-52(35-17-4-3-5-18-35)57-53(59-55)36-28-31-48-44(32-36)40-22-11-14-26-47(40)61-48/h3-32,34H,1-2H3.

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

2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole has a molecular weight of 832.07 g/mol, XLogP of 15.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-methylphenyl)carbazol-1-yl]ethyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 174273120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).