4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine

C51H30F3N5S — CID 155327304

About 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine

4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155327304) has the molecular formula C51H30F3N5S and a molecular weight of 801.90 g/mol. Its IUPAC name is 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 155327304
• Molecular Formula: C51H30F3N5S
• Molecular Weight: 801.90 g/mol
• Exact Mass: 801.22
• IUPAC Name: 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine
• SMILES: FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6cncc(-c7nc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)c6c5c4)ccc32)cc1
• InChI: InChI=1S/C51H30F3N5S/c52-51(53,54)37-21-23-38(24-22-37)59-43-14-8-7-13-39(43)40-27-35(19-25-44(40)59)36-20-26-45-41(28-36)47-42(29-55-30-46(47)60-45)50-57-48(33-11-5-2-6-12-33)56-49(58-50)34-17-15-32(16-18-34)31-9-3-1-4-10-31/h1-30H
• InChIKey: FSMXMXCWGWYSLW-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.90
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine (CID 155327304) is 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine is FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6cncc(-c7nc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)c6c5c4)ccc32)cc1.

What is the InChIKey of 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is FSMXMXCWGWYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30F3N5S/c52-51(53,54)37-21-23-38(24-22-37)59-43-14-8-7-13-39(43)40-27-35(19-25-44(40)59)36-20-26-45-41(28-36)47-42(29-55-30-46(47)60-45)50-57-48(33-11-5-2-6-12-33)56-49(58-50)34-17-15-32(16-18-34)31-9-3-1-4-10-31/h1-30H.

What are the key properties of 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine?

4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 801.90 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155327304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).