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

C57H36N4S — CID 172500030

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

9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (PubChem CID 172500030) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• PubChem CID: 172500030
• Molecular Formula: C57H36N4S
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.27
• IUPAC Name: 9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccc(-c5ccccc5)c(-n5c6ccccc6c6ccccc65)c4)n3)cc2)cc1
• InChI: InChI=1S/C57H36N4S/c1-3-14-37(15-4-1)38-26-28-40(29-27-38)55-58-56(43-19-13-18-41(34-43)42-31-33-54-49(35-42)48-22-9-12-25-53(48)62-54)60-57(59-55)44-30-32-45(39-16-5-2-6-17-39)52(36-44)61-50-23-10-7-20-46(50)47-21-8-11-24-51(47)61/h1-36H
• InChIKey: YQIVVCJZYKIBPB-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole (CID 172500030) is 9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole.

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

The canonical SMILES for 9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)nc(-c4ccc(-c5ccccc5)c(-n5c6ccccc6c6ccccc65)c4)n3)cc2)cc1.

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

The InChIKey is YQIVVCJZYKIBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-3-14-37(15-4-1)38-26-28-40(29-27-38)55-58-56(43-19-13-18-41(34-43)42-31-33-54-49(35-42)48-22-9-12-25-53(48)62-54)60-57(59-55)44-30-32-45(39-16-5-2-6-17-39)52(36-44)61-50-23-10-7-20-46(50)47-21-8-11-24-51(47)61/h1-36H.

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

9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole has a molecular weight of 809.01 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole is sourced from PubChem (CID 172500030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).