9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

C47H30N4S — CID 146183666

About 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 146183666) has the molecular formula C47H30N4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 146183666
• Molecular Formula: C47H30N4S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.22
• IUPAC Name: 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc6ccccc6s5)cc4)nc(-c4ccccc4-n4c5ccccc5c5ccccc54)n3)c2)cc1
• InChI: InChI=1S/C47H30N4S/c1-2-13-31(14-3-1)34-16-12-17-36(29-34)46-48-45(33-27-25-32(26-28-33)44-30-35-15-4-11-24-43(35)52-44)49-47(50-46)39-20-7-10-23-42(39)51-40-21-8-5-18-37(40)38-19-6-9-22-41(38)51/h1-30H
• InChIKey: ZIQRNFPCVGVVQS-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 146183666) is 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cc6ccccc6s5)cc4)nc(-c4ccccc4-n4c5ccccc5c5ccccc54)n3)c2)cc1.

What is the InChIKey of 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is ZIQRNFPCVGVVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4S/c1-2-13-31(14-3-1)34-16-12-17-36(29-34)46-48-45(33-27-25-32(26-28-33)44-30-35-15-4-11-24-43(35)52-44)49-47(50-46)39-20-7-10-23-42(39)51-40-21-8-5-18-37(40)38-19-6-9-22-41(38)51/h1-30H.

What are the key properties of 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 682.85 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 146183666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).